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

• ChemBase编号: 430968
• 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)NCc1ccc(OCc2ccccc2)cc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-19(2)28-17-22(15-24(28)25(29)26-13-14-30-3)27-16-20-9-11-23(12-10-20)31-18-21-7-5-4-6-8-21/h4-12,19,22,24,27H,13-18H2,1-3H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: OWACGOURLLOLAO-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3944163
• LogD (pH = 7.4): 1.1212606
• Log P: 2.8983233
• 摩尔折射率: 123.7272 cm^3
• 极化性: 48.763695 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