N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 432634
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H27N3O2/c1-12-4-5-13(2)21-20(12)17(14(3)23-21)9-18(25)22-10-15-8-19(26)24(11-15)16-6-7-16/h4-5,15-16,23H,6-11H2,1-3H3,(H,22,25)
• InChIKey: WWJOEAXKHGMWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.930901
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9509529
• LogD (pH = 7.4): 1.950953
• Log P: 1.950953
• 摩尔折射率: 102.8091 cm^3
• 极化性: 40.19497 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: 1.61
• LOG S: -3.15
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5