(2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 591927
• 分子式: C29H34ClN3O3
• 平均质量: 508.05156
• 单一同位素质量: 507.22886964
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(OCc2ccccc2)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H34ClN3O3/c1-35-16-15-31-29(34)28-17-26(20-33(28)19-23-7-11-25(30)12-8-23)32-18-22-9-13-27(14-10-22)36-21-24-5-3-2-4-6-24/h2-14,26,28,32H,15-21H2,1H3,(H,31,34)/t26-,28-/m0/s1
• InChIKey: DXGPJPVVCWGTSF-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3351272
• LogD (pH = 7.4): 2.687016
• Log P: 4.4534583
• 摩尔折射率: 143.9772 cm^3
• 极化性: 56.527905 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.43
• LOG S: -4.84
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11