5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 463693
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-14(2)21-24-12-19(22(28)25-21)23(29)26-10-9-18(20(27)13-26)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,18,20,27H,9-10,13H2,1-2H3,(H,24,25,28)/t18-,20+/m0/s1
• InChIKey: NWHSJDUYWAHJSF-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.952267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2256687
• LogD (pH = 7.4): 2.2151845
• Log P: 2.225807
• 摩尔折射率: 110.7613 cm^3
• 极化性: 43.833656 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: 1.83
• LOG S: -3.62
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3