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

• ChemBase编号: 676525
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H27N3O4/c1-12-11-21(6-5-18(12,24)15-3-7-25-8-4-15)16(22)9-14-10-19-13(2)20-17(14)23/h10,12,15,24H,3-9,11H2,1-2H3,(H,19,20,23)/t12-,18+/m1/s1
• InChIKey: WDRXPJOILCZIRL-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2059622
• LogD (pH = 7.4): -1.2114376
• Log P: -1.2058583
• 摩尔折射率: 92.9126 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3