(3R,4R)-3-cyclopropyl-3-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 770679
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)NCc2ccc(cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H24N2O2/c1-12-3-5-14(6-4-12)9-18-16(20)19-10-13(2)17(21,11-19)15-7-8-15/h3-6,13,15,21H,7-11H2,1-2H3,(H,18,20)/t13-,17+/m1/s1
• InChIKey: SCZGHVYZZTYMMH-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-3-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-cyclopropyl-3-hydroxy-4-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-N-(4-methylbenzyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9161825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9868581
• LogD (pH = 7.4): 1.9868581
• Log P: 1.9868582
• 摩尔折射率: 82.5934 cm^3
• 极化性: 32.010227 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.99
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3