(3R,4R)-3-hydroxy-N-(2-methylphenyl)-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrrolidine-1-carboxamide

• ChemBase编号: 609068
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N[C@@H]1CN(C[C@H]1O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H27N3O3/c1-12-4-2-3-5-15(12)20-18(24)21-10-16(17(23)11-21)19-13-6-8-14(22)9-7-13/h2-5,13-14,16-17,19,22-23H,6-11H2,1H3,(H,20,24)/t13-,14-,16-,17-/m1/s1
• InChIKey: AJJMWZKBFMQCNG-MUIFIZLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474876
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.958125
• LogD (pH = 7.4): -0.61173165
• Log P: 1.1442399
• 摩尔折射率: 93.5041 cm^3
• 极化性: 35.99914 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.08
• LOG S: -3.01
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3