N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 532241
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H22N4O3/c1-12-2-4-13(5-3-12)16-9-24(10-17(16)23-18(25)14-6-7-14)20(27)15-8-21-11-22-19(15)26/h2-5,8,11,14,16-17H,6-7,9-10H2,1H3,(H,23,25)(H,21,22,26)/t16-,17+/m0/s1
• InChIKey: VFWFXVQYIVOQLN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.153475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54619014
• LogD (pH = 7.4): 0.5395579
• Log P: 0.5462797
• 摩尔折射率: 99.4611 cm^3
• 极化性: 37.984497 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4