5-(1,4-diazepane-1-sulfonyl)isoquinoline

• ChemBase编号: 5789
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: O=S(=O)(N1CCNCCC1)c1cccc2c1ccnc2
• Canonical SMILES: O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1
• InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
• InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-diazepane-1-sulfonyl)isoquinoline
• IUPAC传统名: fasudil
• 别名: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE; HA1077, Fasudil; 1-(5-Isoquinolinesulfonyl)-1H-hexahydro-1,4-diazepine, Dihydrochloride; 5-(1,4-diazepane-1-sulfonyl)isoquinoline

登记号

• CAS号: 103745-39-7
• MDL号: MFCD00866182
• PubChem SID: 99444633; 160969216
• PubChem CID: 3547

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1411922
• LogD (pH = 7.4): -0.4039731
• Log P: 0.32246444
• 摩尔折射率: 77.9234 cm^3
• 极化性: 32.218292 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.16
• LOG S: -2.74
• 溶解度: 5.31e-01 g/l

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 146 - 148°C; 238-242°C
• 疏水性(logP): 1.038

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95%

详细说明

DrugBank - DB08162

Drug information: experimental

Toronto Research Chemicals - I882200

A potent calcium antagonist vasodilator which is considered to act by employing different mechanisms from the usual calcium channel blockers since it inhibits (1) calcium ionophore A23187 induced contraction in arterial strips and (2) phenylephrine indu

参考文献

• Hidaka, H., et al.: Acta Nurochir. (Wien), 90 (1988) Sward., K., el a.: J. Physiol., 522, 33 (2000)