3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 343777
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)(CC1OCCC1)CC1CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1CCCO1)CC1CCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN2O3/c25-20-8-6-18(7-9-20)15-24(12-10-22(28)26-24)13-11-23(29)27(16-19-3-1-4-19)17-21-5-2-14-30-21/h6-9,19,21H,1-5,10-17H2,(H,26,28)
• InChIKey: ZABWOEGPHSNUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(cyclobutylmethyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.823614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3089058
• LogD (pH = 7.4): 3.308907
• Log P: 3.3089073
• 摩尔折射率: 117.9424 cm^3
• 极化性: 46.273247 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9