5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 534615
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C16H25N3O3/c1-5-11-9-19(7-6-16(11,4)22)15(21)12-8-17-13(10(2)3)18-14(12)20/h8,10-11,22H,5-7,9H2,1-4H3,(H,17,18,20)/t11-,16+/m0/s1
• InChIKey: MHJXRNBDKZDZAB-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48447993
• LogD (pH = 7.4): 0.4739974
• Log P: 0.48461926
• 摩尔折射率: 83.6209 cm^3
• 极化性: 32.292667 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.03
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3