N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 388460
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O4/c1-4-7-22-10-11(8-13(22)16(25)21(5-2)6-3)19-14(23)12-9-18-17(26)20-15(12)24/h9,11,13H,4-8,10H2,1-3H3,(H,19,23)(H2,18,20,24,26)/t11-,13+/m1/s1
• InChIKey: JZNSJYLPXDIMKI-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propylpyrrolidin-3-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.994973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.099364
• LogD (pH = 7.4): -1.4185867
• Log P: -1.1659294
• 摩尔折射率: 95.5635 cm^3
• 极化性: 36.791157 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.62
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 7