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

• ChemBase编号: 354782
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCCN1C(=O)NCC1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCN1CCNC1=O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C17H25N5O3/c1-12-4-2-3-5-13(12)20-17(25)22-10-14(15(23)11-22)18-6-8-21-9-7-19-16(21)24/h2-5,14-15,18,23H,6-11H2,1H3,(H,19,24)(H,20,25)/t14-,15-/m1/s1
• InChIKey: JMBFWWJMFXJRMP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318759
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9993541
• LogD (pH = 7.4): -1.2886188
• Log P: -0.3041676
• 摩尔折射率: 94.7151 cm^3
• 极化性: 35.91593 Å^3
• 极化表面积: 96.94 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: 4
• 质子供体: 4
• Log P: -0.6
• LOG S: -2.53
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5