(3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]amino}pyrrolidine-1-carboxamide

• ChemBase编号: 372844
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCCN1CCOCC1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCN1CCOCC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H28N4O3/c1-14-4-2-3-5-15(14)20-18(24)22-12-16(17(23)13-22)19-6-7-21-8-10-25-11-9-21/h2-5,16-17,19,23H,6-13H2,1H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: GMCFMFRAANKJTC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]amino}pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]amino}pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-hydroxy-N-(2-methylphenyl)-4-{[2-(4-morpholinyl)ethyl]amino}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.482149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4200304
• LogD (pH = 7.4): -0.80523396
• Log P: 0.53183204
• 摩尔折射率: 97.914 cm^3
• 极化性: 37.599403 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5