(3S,4R)-1-(carboxymethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 843468
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-9-4-2-3-5-10(9)11-6-15(8-13(16)17)7-12(11)14(18)19/h2-5,11-12H,6-8H2,1H3,(H,16,17)(H,18,19)/t11-,12+/m0/s1
• InChIKey: CHBVKWUZIRWONB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(carboxymethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(carboxymethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(carboxymethyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5797448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.949358
• LogD (pH = 7.4): -4.519434
• Log P: -1.3383205
• 摩尔折射率: 69.3074 cm^3
• 极化性: 26.838158 Å^3
• 极化表面积: 77.84 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.8
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4