5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 524004
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(sc(C2N(Cc3c[nH]c4c3cccc4)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H23N3OS/c1-22(2)20(24)19-10-9-18(25-19)17-8-5-11-23(17)13-14-12-21-16-7-4-3-6-15(14)16/h3-4,6-7,9-10,12,17,21H,5,8,11,13H2,1-2H3
• InChIKey: BMRKZUBBTKRHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-[1-(1H-indol-3-ylmethyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.972854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6344989
• LogD (pH = 7.4): 2.3772845
• Log P: 3.5467556
• 摩尔折射率: 103.0568 cm^3
• 极化性: 40.31897 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4