6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 425284
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N[C@@H]1[C@H](CN(C1)CCO)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)CCO
• InChI: InChI=1S/C18H30N4O3/c1-5-6-12-10-22(7-8-23)11-14(12)19-16(24)13-9-15(18(2,3)4)21-17(25)20-13/h9,12,14,23H,5-8,10-11H2,1-4H3,(H,19,24)(H,20,21,25)/t12-,14-/m0/s1
• InChIKey: UCYVQCUAPVKQMP-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-[(3R,4S)-1-(2-hydroxyethyl)-4-propylpyrrolidin-3-yl]-2-oxo-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-[(3R*,4S*)-1-(2-hydroxyethyl)-4-propyl-3-pyrrolidinyl]-2-oxo-2,3-dihydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.819637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7442371
• LogD (pH = 7.4): -0.010721788
• Log P: 0.54608047
• 摩尔折射率: 97.7783 cm^3
• 极化性: 37.493145 Å^3
• 极化表面积: 94.03 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: 0.09
• LOG S: -3.14
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7