(2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 724700
• 分子式: C13H16Cl2N2O3
• 平均质量: 319.18374
• 单一同位素质量: 318.05379774
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1c(c(cc(c1)Cl)Cl)OC
• Canonical SMILES: COc1c(cc(cc1Cl)Cl)CN1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H16Cl2N2O3/c1-20-12-7(2-8(14)3-10(12)15)5-17-6-9(16)4-11(17)13(18)19/h2-3,9,11H,4-6,16H2,1H3,(H,18,19)/t9-,11-/m0/s1
• InChIKey: RUSFALHDELOODX-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-(3,5-dichloro-2-methoxybenzyl)-L-proline

理论计算性质

JChem

• Acid pKa: 3.8803852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46557656
• LogD (pH = 7.4): -0.45903876
• Log P: -0.4576422
• 摩尔折射率: 77.0198 cm^3
• 极化性: 30.577076 Å^3
• 极化表面积: 75.79 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: 1.64
• LOG S: -5.0
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4