2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 656173
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)N[C@@H]1C(=O)NCCCC1)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N[C@H]2CCCCNC2=O)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H31N3O5/c1-32-18-11-9-16(10-12-18)24(14-20(28)26-19-8-4-5-13-25-22(19)30)15-21(29)27(23(24)31)17-6-2-3-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H,25,30)(H,26,28)/t19-,24?/m0/s1
• InChIKey: PNTKHRUYTOBJFI-XGLRFROISA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.554808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1581391
• LogD (pH = 7.4): 1.1581365
• Log P: 1.1581392
• 摩尔折射率: 116.9011 cm^3
• 极化性: 45.710396 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.07
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5