(3S,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 783010
• 分子式: C14H16Cl2N2O2
• 平均质量: 315.19504
• 单一同位素质量: 314.05888312
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(Cl)cncc1Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H16Cl2N2O2/c15-12-3-17-4-13(16)11(12)7-18-5-9(8-1-2-8)10(6-18)14(19)20/h3-4,8-10H,1-2,5-7H2,(H,19,20)/t9-,10+/m0/s1
• InChIKey: VQUFJOBWGYNKDE-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(3,5-dichloropyridin-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3,5-dichloro-4-pyridinyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8961754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40280795
• LogD (pH = 7.4): -0.48717016
• Log P: -0.40388858
• 摩尔折射率: 77.4993 cm^3
• 极化性: 30.442465 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4