(2S,4R)-1-(5-chloro-2-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 843138
• 分子式: C15H19ClN2O3
• 平均质量: 310.77596
• 单一同位素质量: 310.10842016
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1cc(Cl)ccc1C)C(=O)O)C
• InChI: InChI=1S/C15H19ClN2O3/c1-9-4-5-10(16)6-12(9)14(19)18-8-11(17(2)3)7-13(18)15(20)21/h4-6,11,13H,7-8H2,1-3H3,(H,20,21)/t11-,13+/m1/s1
• InChIKey: GXTICSFPSBDWNA-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(5-chloro-2-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(5-chloro-2-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-(5-chloro-2-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4295528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6876751
• LogD (pH = 7.4): -0.6963601
• Log P: -0.68591964
• 摩尔折射率: 81.1914 cm^3
• 极化性: 31.045078 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3