(2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 859051
• 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)NCc1cc(OCc2ccccc2)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C29H34ClN3O3/c1-35-15-14-31-29(34)28-17-26(20-33(28)19-22-10-12-25(30)13-11-22)32-18-24-8-5-9-27(16-24)36-21-23-6-3-2-4-7-23/h2-13,16,26,28,32H,14-15,17-21H2,1H3,(H,31,34)/t26-,28-/m0/s1
• InChIKey: PEIAFISSXSLVAQ-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[3-(benzyloxy)phenyl]methyl}amino)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(benzyloxy)benzyl]amino}-1-(4-chlorobenzyl)-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• 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
• Acid pKa: 14.63045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3544297
• LogD (pH = 7.4): 2.7494206
• Log P: 4.4534583
• 摩尔折射率: 143.9772 cm^3
• 极化性: 56.52794 Å^3

Provided by Chembridge

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