bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride

• ChemBase编号: 153868
• 分子式: C70H82Cl2N6O13
• 平均质量: 1286.33848
• 单一同位素质量: 1284.53169207
• SMILES: CC1=C(C(C(=CN1)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.CC1=C(C(C(=CN1)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-])C(=O)OC.O.Cl.Cl
• Canonical SMILES: COC(=O)C1=C(C)NC=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C.COC(=O)C1=C(C)NC=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C.O.Cl.Cl
• InChI: InChI=1S/2C35H39N3O6.2ClH.H2O/c2*1-24-31(34(40)43-5)32(27-17-12-18-28(21-27)38(41)42)30(22-36-24)33(39)44-35(2,3)23-37(4)20-19-29(25-13-8-6-9-14-25)26-15-10-7-11-16-26;;;/h2*6-18,21-22,29,32,36H,19-20,23H2,1-5H3;2*1H;1H2
• InChIKey: XHYVXSOMAJJHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride
• IUPAC传统名: bis(5-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 3-methyl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) hydrate dihydrochloride
• 别名: Lercanidipine 盐酸盐; Lercanidipine hydrochloride hemihydrate

登记号

• CAS号: 132866-11-6(anhydrous)
• PubChem SID: 162248007; 24724527
• PubChem CID: 16078983

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8229675
• LogD (pH = 7.4): 4.379491
• Log P: 6.337477
• 摩尔折射率: 172.0339 cm^3
• 极化性: 65.5786 Å^3
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: yellow powder

安全信息

• 保存条件: desiccated; protect from light
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C36H41N3O6 · HCl · 0.5H2O

详细说明

Sigma Aldrich - L6668

Biochem/physiol Actions
Lercanidipine hydrochloride is a L-type (Cav1.2b) vascular channel antagonist; L-type (Cav1.2a) cardiac channel agonistvoltage-dependent and highly lipophylic compound, which exhibits a slower onset and longer duration of action than other calcium channel antagonists; an antihypertensive agent in patients with mild-to-moderate hypertension; more vasoselective than lacidipine and amlodipine .