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

• ChemBase编号: 739046
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C23H31N3O2/c1-14-8-15(2)23-20(9-14)19(16(3)25-23)11-21(27)24-12-17-10-22(28)26(13-17)18-6-4-5-7-18/h8-9,17-18,25H,4-7,10-13H2,1-3H3,(H,24,27)
• InChIKey: AKOBBARLNXLBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.967107
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.84009
• LogD (pH = 7.4): 2.8400903
• Log P: 2.8400903
• 摩尔折射率: 112.0111 cm^3
• 极化性: 43.88254 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: 2.74
• LOG S: -4.32
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5