(4aS,8aS)-2-(2,3-difluorobenzoyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 327489
• 分子式: C15H18F2N2O2
• 平均质量: 296.3124264
• 单一同位素质量: 296.13363427
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C15H18F2N2O2/c16-12-3-1-2-11(13(12)17)14(20)19-7-5-15(21)4-6-18-8-10(15)9-19/h1-3,10,18,21H,4-9H2/t10-,15-/m0/s1
• InChIKey: GGCGRVOFFFTZIP-BONVTDFDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-(2,3-difluorobenzoyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-(2,3-difluorobenzoyl)-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(2,3-difluorobenzoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8714168
• LogD (pH = 7.4): -1.8645656
• Log P: 0.3163279
• 摩尔折射率: 74.2893 cm^3
• 极化性: 28.024403 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1