1-cyclopropanecarbonyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 585748
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C2CC2)C(C(=O)NCCc2c3c([nH]c2)c(ccc3)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CC1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C20H25N3O2/c1-13-4-2-5-16-15(12-22-18(13)16)9-10-21-19(24)17-6-3-11-23(17)20(25)14-7-8-14/h2,4-5,12,14,17,22H,3,6-11H2,1H3,(H,21,24)
• InChIKey: GJSRTGNQFWCCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]prolinamide

理论计算性质

JChem

• Acid pKa: 15.628639
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3346481
• LogD (pH = 7.4): 2.3346481
• Log P: 2.3346481
• 摩尔折射率: 97.2436 cm^3
• 极化性: 38.511593 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5