(2S,4S)-4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 553290
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: CN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C15H22ClN3O2/c1-18-9-12(17)7-13(18)15(20)19(2)8-10-6-11(16)4-5-14(10)21-3/h4-6,12-13H,7-9,17H2,1-3H3/t12-,13-/m0/s1
• InChIKey: QJSLXEZSCWGQGJ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(5-chloro-2-methoxybenzyl)-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3522387
• LogD (pH = 7.4): -1.1038698
• Log P: 0.8425832
• 摩尔折射率: 83.8306 cm^3
• 极化性: 32.975723 Å^3
• 极化表面积: 58.8 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: 0.88
• LOG S: -2.23
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4