1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 363211
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C(C)(C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-7-18-14(3)17-9-13(2)8-15(20(17)24-18)11-23-21(27)16-10-19(26)25(12-16)22(4,5)6/h8-9,16,24H,7,10-12H2,1-6H3,(H,23,27)
• InChIKey: JWMDCXKZSDXLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890696
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0655735
• LogD (pH = 7.4): 3.0655735
• Log P: 3.0655735
• 摩尔折射率: 109.2202 cm^3
• 极化性: 42.770008 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: 3.03
• LOG S: -4.48
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5