1-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 864426
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O3/c1-17(2)11-19(12-18(17,3)23)16(22)13-6-4-7-14(10-13)20-9-5-8-15(20)21/h4,6-7,10,23H,5,8-9,11-12H2,1-3H3/t18-/m0/s1
• InChIKey: ICJFZZBNLXGPRV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.157428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1103691
• LogD (pH = 7.4): 1.1103692
• Log P: 1.1103693
• 摩尔折射率: 88.0604 cm^3
• 极化性: 33.784992 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2