(2S,4R)-4-amino-1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 494179
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C15H23N3O3/c1-3-21-13-6-4-5-10(14(13)19)8-18-9-11(16)7-12(18)15(20)17-2/h4-6,11-12,19H,3,7-9,16H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: ZGSRGBSQKVMHGW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(3-ethoxy-2-hydroxybenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.19
• LOG S: -2.81
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 80.8586 cm^3
• 极化性: 31.71865 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.958313
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1729388
• LogD (pH = 7.4): -1.8154469
• Log P: -0.60340613