N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 824344
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c2c(cc1)cc(CN1CC(C(=O)NCC)CC1)cc2)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C17H23N3O/c1-3-18-17(21)15-7-9-20(12-15)11-13-4-5-16-14(10-13)6-8-19(16)2/h4-6,8,10,15H,3,7,9,11-12H2,1-2H3,(H,18,21)
• InChIKey: KDLMVBUKOGOEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(1-methylindol-5-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.974363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5351019
• LogD (pH = 7.4): -0.115991935
• Log P: 1.7950715
• 摩尔折射率: 85.6783 cm^3
• 极化性: 34.059723 Å^3
• 极化表面积: 37.27 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: 1.49
• LOG S: -2.55
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4