N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 562736
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@H]1C[C@H](N(C1)CCC)C(=O)NCC)C
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H27N5O4/c1-5-7-22-10-11(8-13(22)15(24)18-6-2)19-16(25)12-9-14(23)21(4)17(26)20(12)3/h9,11,13H,5-8,10H2,1-4H3,(H,18,24)(H,19,25)/t11-,13-/m0/s1
• InChIKey: JXUBKPQRKGPTEQ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-propylpyrrolidin-3-yl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.890787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9175427
• LogD (pH = 7.4): -1.339
• Log P: -1.0539212
• 摩尔折射率: 96.9426 cm^3
• 极化性: 36.791157 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.84
• 极化表面积: 105.44 Å^2
• 可自由旋转的化学键: 6