4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 426848
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H20N2O2/c1-11(2)16(20)10-18(9-12(16)3)15(19)14-6-4-13(8-17)5-7-14/h4-7,11-12,20H,9-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: KBXGJMVXHVBZJE-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carbonyl]benzonitrile
• 别名: 4-{[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.951295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0328295
• LogD (pH = 7.4): 2.0328295
• Log P: 2.0328298
• 摩尔折射率: 77.5605 cm^3
• 极化性: 29.613283 Å^3
• 极化表面积: 64.33 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: 0.87
• LOG S: -2.19
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2