5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 726235
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H25N3O4/c1-3-15-18-9(2)12(17(24)19-15)6-16(23)20-7-10-4-13(21)14(22)5-11(10)8-20/h10-11,13-14,21-22H,3-8H2,1-2H3,(H,18,19,24)/t10-,11+,13+,14-
• InChIKey: DADDRCAGPJGRHL-VWUVDNNOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-2-ethyl-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.187843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.346749
• LogD (pH = 7.4): -1.3528713
• Log P: -1.3466561
• 摩尔折射率: 88.9498 cm^3
• 极化性: 34.06398 Å^3
• 极化表面积: 102.23 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: 3
• Log P: -0.48
• LOG S: -2.55
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3