N-[(3R,5S)-1-butyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 479033
• 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)n(c1)C)C(=O)N[C@@H]1C[C@H](N(C1)CCCC)C(=O)NCC
• Canonical SMILES: CCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H27N5O4/c1-4-6-7-22-9-11(8-13(22)16(25)18-5-2)19-14(23)12-10-21(3)17(26)20-15(12)24/h10-11,13H,4-9H2,1-3H3,(H,18,25)(H,19,23)(H,20,24,26)/t11-,13+/m1/s1
• InChIKey: VUCFYELEIRJLGP-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-butyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-butyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-1-butyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.995596
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9763334
• LogD (pH = 7.4): -1.307346
• Log P: -1.0667702
• 摩尔折射率: 95.4159 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: -1.45
• LOG S: -1.94
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 7