N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 476089
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C20H22N4O3/c1-12-2-4-13(5-3-12)15-10-24(11-17(15)23-19(26)14-6-7-14)20(27)16-8-22-18(25)9-21-16/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,22,25)(H,23,26)/t15-,17+/m0/s1
• InChIKey: OMRMGJSZPBRTPO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.694394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3890183
• LogD (pH = 7.4): 1.3868787
• Log P: 1.3890457
• 摩尔折射率: 99.4504 cm^3
• 极化性: 37.857925 Å^3
• 极化表面积: 95.42 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: 0.43
• LOG S: -2.24
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4