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

• ChemBase编号: 529334
• 分子式: C16H24ClN3O3
• 平均质量: 341.83306
• 单一同位素质量: 341.15061932
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc(c(c1)OC)OCC)Cl
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C16H24ClN3O3/c1-4-23-15-7-12(17)10(5-14(15)22-3)8-20-9-11(18)6-13(20)16(21)19-2/h5,7,11,13H,4,6,8-9,18H2,1-3H3,(H,19,21)/t11-,13-/m0/s1
• InChIKey: RWDYWCJEWWSRRM-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1637115
• LogD (pH = 7.4): -1.1187046
• Log P: 0.81804377
• 摩尔折射率: 90.1457 cm^3
• 极化性: 35.51927 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6