5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 346635
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C28H36N2O3/c1-20(2)17-25(31)23-10-6-16-30(19-23)27(33)13-15-28(14-12-26(32)29-28)18-22-9-5-8-21-7-3-4-11-24(21)22/h3-5,7-9,11,20,23H,6,10,12-19H2,1-2H3,(H,29,32)
• InChIKey: QQASOJIBOUOODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(3-methylbutanoyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-{3-[3-(3-methylbutanoyl)-1-piperidinyl]-3-oxopropyl}-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.427161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.041371
• LogD (pH = 7.4): 4.0413713
• Log P: 4.0413713
• 摩尔折射率: 130.3456 cm^3
• 极化性: 52.025707 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8
• 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: -3.99
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7