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

• ChemBase编号: 668668
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-19(2)28-17-22(15-24(28)25(29)26-12-13-30-3)27-16-21-10-7-11-23(14-21)31-18-20-8-5-4-6-9-20/h4-11,14,19,22,24,27H,12-13,15-18H2,1-3H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: LVZLGTMOLNDNIJ-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.362664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36750033
• LogD (pH = 7.4): 1.1831397
• Log P: 2.8983233
• 摩尔折射率: 123.7272 cm^3
• 极化性: 48.763725 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.14
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9