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

• ChemBase编号: 742950
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O2/c1-24-14-18(23)11-19(24)21(26)25(12-15-7-9-17(22)10-8-15)13-16-5-3-4-6-20(16)27-2/h3-10,18-19H,11-14,23H2,1-2H3/t18-,19-/m0/s1
• InChIKey: VCUVSBDCPORKMD-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-(4-fluorobenzyl)-N-(2-methoxybenzyl)-1-methyl-L-prolinamide

理论计算性质

JChem

• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0618602
• LogD (pH = 7.4): 0.16066812
• Log P: 2.1057136
• 摩尔折射率: 103.8548 cm^3
• 极化性: 40.350018 Å^3

Provided by Chembridge

• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.64