(4aS,8aR)-6-(2,3-difluorobenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 519434
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N2O3/c19-14-4-1-3-13(17(14)20)18(25)21-9-7-15-12(11-21)5-6-16(24)22(15)8-2-10-23/h1,3-4,12,15,23H,2,5-11H2/t12-,15+/m0/s1
• InChIKey: JIAOTQBYRDDZAU-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,3-difluorobenzoyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,3-difluorobenzoyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,3-difluorobenzoyl)-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45176467
• LogD (pH = 7.4): 0.45176515
• Log P: 0.45176515
• 摩尔折射率: 88.8827 cm^3
• 极化性: 33.27034 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4