N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 510409
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(C(=O)NCC2CN(Cc3[nH]c4c(c3)cccc4)CC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c23-19(16-6-8-24-13-16)20-10-14-5-7-22(11-14)12-17-9-15-3-1-2-4-18(15)21-17/h1-4,6,8-9,13-14,21H,5,7,10-12H2,(H,20,23)
• InChIKey: UEMRLNVNFSJFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.74
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 2.42

JChem

• 摩尔折射率: 98.2848 cm^3
• 极化性: 38.46992 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.879254
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.28962508
• LogD (pH = 7.4): 1.444164
• Log P: 2.6556354