(2S)-N2-[(2,4-dichloro-6-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 484003
• 分子式: C14H17Cl2N3O2
• 平均质量: 330.20968
• 单一同位素质量: 329.06978216
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2c(cc(cc2C)Cl)Cl)CCC1
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CNC(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C14H17Cl2N3O2/c1-8-5-9(15)6-11(16)10(8)7-18-13(20)12-3-2-4-19(12)14(17)21/h5-6,12H,2-4,7H2,1H3,(H2,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: ASKAIZCMGFONJB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[(2,4-dichloro-6-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[(2,4-dichloro-6-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-(2,4-dichloro-6-methylbenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.680864
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0419726
• LogD (pH = 7.4): 2.0419724
• Log P: 2.0419726
• 摩尔折射率: 82.2892 cm^3
• 极化性: 31.648138 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3