5-(naphthalen-2-ylmethyl)-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 501950
• 分子式: C31H34N2O3
• 平均质量: 482.61326
• 单一同位素质量: 482.25694296
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)Cc1ccccc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H34N2O3/c34-28(20-23-7-2-1-3-8-23)27-11-6-18-33(22-27)30(36)15-17-31(16-14-29(35)32-31)21-24-12-13-25-9-4-5-10-26(25)19-24/h1-5,7-10,12-13,19,27H,6,11,14-18,20-22H2,(H,32,35)
• InChIKey: HUBFDAPZZPZLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4435873
• LogD (pH = 7.4): 4.443588
• Log P: 4.443588
• 摩尔折射率: 141.291 cm^3
• 极化性: 56.109673 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: 4.36
• LOG S: -5.15
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8