5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 847426
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H23N3OS/c1-12-13(2)22-19-14(5-3-6-15(12)19)11-23-10-4-7-16(23)17-8-9-18(25-17)20(21)24/h3,5-6,8-9,16,22H,4,7,10-11H2,1-2H3,(H2,21,24)
• InChIKey: BFROSVCFPNBQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4925785
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.88989854
• LogD (pH = 7.4): 2.6300468
• Log P: 3.812386
• 摩尔折射率: 103.4543 cm^3
• 极化性: 40.158833 Å^3
• 极化表面积: 62.12 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: 2
• Log P: 3.63
• LOG S: -4.88
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4