methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 570624
• 分子式: C14H16Cl2N2O3
• 平均质量: 331.19444
• 单一同位素质量: 330.05379774
• SMILES: C(=O)(c1c(Cl)cccc1Cl)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H16Cl2N2O3/c1-18-7-8(6-11(18)14(20)21-2)17-13(19)12-9(15)4-3-5-10(12)16/h3-5,8,11H,6-7H2,1-2H3,(H,17,19)/t8-,11-/m0/s1
• InChIKey: QMZFZJQWBAZTSG-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2,6-dichlorobenzamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-[(2,6-dichlorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.604825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6775221
• LogD (pH = 7.4): 2.0507205
• Log P: 2.0583315
• 摩尔折射率: 80.8274 cm^3
• 极化性: 31.49935 Å^3
• 极化表面积: 58.64 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: 1.27
• LOG S: -2.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4