5-{3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 840353
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H37N3O3/c34-27-12-16-30(31-27,22-23-8-10-25(11-9-23)24-6-2-1-3-7-24)17-13-28(35)32-20-14-26(15-21-32)29(36)33-18-4-5-19-33/h1-3,6-11,26H,4-5,12-22H2,(H,31,34)
• InChIKey: NQOJLKJTWGTXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-biphenylylmethyl)-5-{3-oxo-3-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.398712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8276696
• LogD (pH = 7.4): 2.8276706
• Log P: 2.8276706
• 摩尔折射率: 141.0146 cm^3
• 极化性: 55.868267 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7