1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 704232
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-9-17(19-18(10-13)14(2)15(3)22-19)11-21-20(24)16-5-6-23(12-16)7-8-25-4/h9-10,16,22H,5-8,11-12H2,1-4H3,(H,21,24)
• InChIKey: JHXCCGHDCCKBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.929285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8835757
• LogD (pH = 7.4): 0.6223838
• Log P: 2.394016
• 摩尔折射率: 102.3086 cm^3
• 极化性: 40.10293 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6