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

• ChemBase编号: 652707
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@@](C(C1)(C)C)(O)C1CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H26N2O3/c1-19(2)12-21(13-20(19,25)15-8-9-15)18(24)14-5-3-6-16(11-14)22-10-4-7-17(22)23/h3,5-6,11,15,25H,4,7-10,12-13H2,1-2H3/t20-/m1/s1
• InChIKey: XASHVHFMWDABAN-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5341384
• LogD (pH = 7.4): 1.5341384
• Log P: 1.5341387
• 摩尔折射率: 95.2538 cm^3
• 极化性: 36.737633 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.14
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3