2-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 344499
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3[C@](CCN(C3)C(=O)COC)(CC1)O)cccc2C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc(=O)n2c(n1)cccc2C)O
• InChI: InChI=1S/C21H28N4O4/c1-15-4-3-5-18-22-17(10-19(26)25(15)18)13-23-8-6-21(28)7-9-24(12-16(21)11-23)20(27)14-29-2/h3-5,10,16,28H,6-9,11-14H2,1-2H3/t16-,21-/m1/s1
• InChIKey: GVVBRADYLMYKCL-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.38857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1227508
• LogD (pH = 7.4): -1.5159063
• Log P: -1.2004452
• 摩尔折射率: 112.7838 cm^3
• 极化性: 41.784916 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4