(2S,4S)-4-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 665985
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C15H22ClN3O2/c1-3-21-14-5-4-10(6-12(14)16)8-19-9-11(17)7-13(19)15(20)18-2/h4-6,11,13H,3,7-9,17H2,1-2H3,(H,18,20)/t11-,13-/m0/s1
• InChIKey: LFSSGOCIEPLEDV-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(3-chloro-4-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(3-chloro-4-ethoxybenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.560681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0159535
• LogD (pH = 7.4): -0.961365
• Log P: 0.97571504
• 摩尔折射率: 83.6825 cm^3
• 极化性: 33.001827 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5