5-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 473233
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=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)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C22H23N3O3/c1-14-23-12-18(22(28)24-14)11-21(27)25-9-8-19(20(26)13-25)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,12,19-20,26H,8-9,11,13H2,1H3,(H,23,24,28)/t19-,20+/m0/s1
• InChIKey: XVZFIGRKYABCLC-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91481966
• LogD (pH = 7.4): 0.90933985
• Log P: 0.914919
• 摩尔折射率: 106.1091 cm^3
• 极化性: 41.990437 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: 2.14
• LOG S: -3.78
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3