N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 758454
• 分子式: C16H23N5O5
• 平均质量: 365.38432
• 单一同位素质量: 365.16991886
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H23N5O5/c1-4-17-16(25)12-5-10(7-21(12)13(22)8-26-3)20-15(24)11-6-18-9(2)19-14(11)23/h6,10,12H,4-5,7-8H2,1-3H3,(H,17,25)(H,20,24)(H,18,19,23)/t10-,12-/m0/s1
• InChIKey: VZKQPYNGICXNKO-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.011721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.022127
• LogD (pH = 7.4): -3.0312889
• Log P: -3.0220072
• 摩尔折射率: 90.7506 cm^3
• 极化性: 34.930836 Å^3
• 极化表面积: 129.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.84
• LOG S: -0.75
• 极化表面积: 133.49 Å^2
• 可自由旋转的化学键: 6