N-(cyclobutylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 402076
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N1)CCC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C29H38N2O4/c1-34-26-12-11-22(24-9-2-3-10-25(24)26)18-29(15-13-27(32)30-29)16-14-28(33)31(19-21-6-4-7-21)20-23-8-5-17-35-23/h2-3,9-12,21,23H,4-8,13-20H2,1H3,(H,30,32)
• InChIKey: MLXLALLSCDKZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-(cyclobutylmethyl)-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(cyclobutylmethyl)-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.448488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5366669
• LogD (pH = 7.4): 3.536668
• Log P: 3.536668
• 摩尔折射率: 136.051 cm^3
• 极化性: 54.423096 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -3.98
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9