(2R,4R)-4-hydroxy-N-{1-[(2-methylphenyl)methyl]cyclopropyl}pyrrolidine-2-carboxamide

• ChemBase编号: 431325
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(NC(=O)[C@@H]2NC[C@@H](C2)O)(CC1)Cc1c(C)cccc1
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H22N2O2/c1-11-4-2-3-5-12(11)9-16(6-7-16)18-15(20)14-8-13(19)10-17-14/h2-5,13-14,17,19H,6-10H2,1H3,(H,18,20)/t13-,14-/m1/s1
• InChIKey: DBOZCYKXYXZSSH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-{1-[(2-methylphenyl)methyl]cyclopropyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-{1-[(2-methylphenyl)methyl]cyclopropyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-[1-(2-methylbenzyl)cyclopropyl]-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.730089
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0009885
• LogD (pH = 7.4): -0.6229604
• Log P: 1.0877833
• 摩尔折射率: 77.6107 cm^3
• 极化性: 30.56122 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4