N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 762758
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(scc2c1CCCC2)C(=O)NCC1CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC(C1)CNC(=O)c1scc2c1CCCC2)CO
• InChI: InChI=1S/C17H26N2O3S/c20-9-14(10-21)19-6-5-12(8-19)7-18-17(22)16-15-4-2-1-3-13(15)11-23-16/h11-12,14,20-21H,1-10H2,(H,18,22)
• InChIKey: WUASDQVLSOPCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-{[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.508499
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8213665
• LogD (pH = 7.4): -0.105153516
• Log P: 1.1766558
• 摩尔折射率: 92.2293 cm^3
• 极化性: 35.107582 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6