1-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 404067
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H22N2O4/c1-17(23)8-10-18(11-14(17)20)16(22)12-4-6-13(7-5-12)19-9-2-3-15(19)21/h4-7,14,20,23H,2-3,8-11H2,1H3/t14-,17+/m0/s1
• InChIKey: NZXAEKOPIOQLEH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49164093
• LogD (pH = 7.4): -0.49164116
• Log P: -0.49164078
• 摩尔折射率: 85.2636 cm^3
• 极化性: 32.59715 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2