5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 367992
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N2CCCC(C2)C(=O)CC(C)C)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O4/c1-20(2)17-25(32)22-7-6-16-31(19-22)28(34)13-15-29(14-12-27(33)30-29)18-21-10-11-26(35-3)24-9-5-4-8-23(21)24/h4-5,8-11,20,22H,6-7,12-19H2,1-3H3,(H,30,33)
• InChIKey: BJSUNQDIFDMCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methoxynaphthalen-1-yl)methyl]-5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-[(4-methoxy-1-naphthyl)methyl]-5-{3-[3-(3-methylbutanoyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.297344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8837
• LogD (pH = 7.4): 3.8837001
• Log P: 3.8837004
• 摩尔折射率: 136.8088 cm^3
• 极化性: 54.53338 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7