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

• ChemBase编号: 565877
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H27N5O4/c1-5-19-17(26)14-8-12(9-23(14)7-6-11(2)3)20-15(24)13-10-22(4)18(27)21-16(13)25/h6,10,12,14H,5,7-9H2,1-4H3,(H,19,26)(H,20,24)(H,21,25,27)/t12-,14-/m0/s1
• InChIKey: HEMJNAYPKLPFAE-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)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: 8.980558
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.238765
• LogD (pH = 7.4): -0.9638264
• Log P: -0.83606493
• 摩尔折射率: 100.6605 cm^3
• 极化性: 38.373238 Å^3
• 极化表面积: 110.85 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: 3
• Log P: -1.15
• LOG S: -2.28
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 6