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

• ChemBase编号: 394558
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NCCc1ncccc1C
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCCc1ncccc1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-14-7-5-10-21-16(14)9-11-22-18-12-24(13-19(18)25)20(26)23-17-8-4-3-6-15(17)2/h3-8,10,18-19,22,25H,9,11-13H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: DYTVRSWKPINOER-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.482153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.81476533
• LogD (pH = 7.4): 0.8654832
• Log P: 2.0703948
• 摩尔折射率: 102.4945 cm^3
• 极化性: 39.116173 Å^3
• 极化表面积: 77.49 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: 3
• Log P: 0.72
• LOG S: -1.1
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5