(2S,4S)-4-(2-hydroxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 735177
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)O)c(cc(cc1)C)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C14H18N2O4/c1-8-3-4-10(12(17)5-8)13(18)15-9-6-11(14(19)20)16(2)7-9/h3-5,9,11,17H,6-7H2,1-2H3,(H,15,18)(H,19,20)/t9-,11-/m0/s1
• InChIKey: ZTMOLQBKKPZNJT-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(2-hydroxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(2-hydroxy-4-methylbenzamido)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (4S)-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-methyl-L-proline

理论计算性质

JChem

• Acid pKa: 1.0921301
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1642121
• LogD (pH = 7.4): -1.2409815
• Log P: -1.1635352
• 摩尔折射率: 73.4708 cm^3
• 极化性: 27.945791 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -3.57
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3