2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]benzonitrile

• ChemBase编号: 386246
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-9-18(10-16(11,20)13-6-7-13)15(19)14-5-3-2-4-12(14)8-17/h2-5,11,13,20H,6-7,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: MEWVAOCODNXAQC-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5691037
• LogD (pH = 7.4): 1.5691037
• Log P: 1.5691038
• 摩尔折射率: 75.7583 cm^3
• 极化性: 28.89103 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: -0.09
• LOG S: -2.67
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2