2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 477761
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1sccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-22-17-5-4-13(18(25)20-8-6-15-3-2-10-26-15)11-16(17)21-19(22)23-9-7-14(24)12-23/h2-5,10-11,14,24H,6-9,12H2,1H3,(H,20,25)/t14-/m0/s1
• InChIKey: GVEPTSXEVSHLCO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(thiophen-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(2-thienyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.4

JChem

• 摩尔折射率: 102.969 cm^3
• 极化性: 39.559376 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.440373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3728206
• LogD (pH = 7.4): 2.531415
• Log P: 2.5339057