(2S,4S)-1-benzyl-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 579557
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(OCc2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-28-27(31)26-16-24(19-30(26)18-22-8-4-2-5-9-22)29-17-21-12-14-25(15-13-21)32-20-23-10-6-3-7-11-23/h2-15,24,26,29H,16-20H2,1H3,(H,28,31)/t24-,26-/m0/s1
• InChIKey: HSWHCMKDHQEHDD-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-({[4-(benzyloxy)phenyl]methyl}amino)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-{[4-(benzyloxy)benzyl]amino}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.693765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6673065
• LogD (pH = 7.4): 2.1237302
• Log P: 3.896389
• 摩尔折射率: 128.1289 cm^3
• 极化性: 50.329235 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.42
• LOG S: -3.73
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9