(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate hydrate dihydrochloride

• ChemBase编号: 156067
• 分子式: C29H42Cl2FN3O4
• 平均质量: 586.5658832
• 单一同位素质量: 585.25364042
• SMILES: CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc1[nH]c2ccccc2n1)OC(=O)COC)F.O.Cl.Cl
• Canonical SMILES: COCC(=O)O[C@]1(CCN(CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F.O.Cl.Cl
• InChI: InChI=1S/C29H38FN3O3.2ClH.H2O/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H;1H2/t28-,29-;;;/m0.../s1
• InChIKey: IZSWBBGKLWFDOC-YKXHUFBBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate hydrate dihydrochloride
• IUPAC传统名: mibefradil hydrate dihydrochloride
• 别名: (1S,2S)-2-[2[[3-(2-Benzimidazolyl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-isopropyl-2-naphthyl methoxyacetate dihydrochloride hydrate; Ro 40-5967 hydrate; Mibefradil dihydrochloride hydrate

登记号

• CAS号: 116666-63-8(anhydrous)
• MDL号: MFCD11044451
• PubChem SID: 162250205; 24278558
• PubChem CID: 16219666

理论计算性质

• Acid pKa: 12.543808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2434295
• LogD (pH = 7.4): 2.7534637
• Log P: 5.1569924
• 摩尔折射率: 139.7308 cm^3
• 极化性: 55.523674 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: absolute ethanol: insoluble; H2O: soluble >20 mg/mL
• 外观: white powder

安全信息

• RTECS编号: AI8977250
• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H38FN3O3 · 2HCl · xH2O

详细说明

Sigma Aldrich - M5441

Biochem/physiol Actions
Ro 40-5967 is a T-type Ca2+ channel blocker; antihypertensive.