N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 770009
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@@H]([C@@H](NC(=O)c2ncc(nc2)O)C1)C1CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-24(14-5-3-2-4-6-14)20(28)25-11-15(13-7-8-13)17(12-25)23-19(27)16-9-22-18(26)10-21-16/h2-6,9-10,13,15,17H,7-8,11-12H2,1H3,(H,22,26)(H,23,27)/t15-,17+/m1/s1
• InChIKey: HRKYVYYACSPFLF-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[methyl(phenyl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[methyl(phenyl)amino]carbonyl}pyrrolidin-3-yl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0016246
• LogD (pH = 7.4): 0.9995531
• Log P: 1.001651
• 摩尔折射率: 102.5101 cm^3
• 极化性: 39.07201 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4