(4aS,8aR)-6-(3-fluoropyridine-4-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 766970
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1)c1c(F)cncc1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccncc1F
• InChI: InChI=1S/C18H24FN3O3/c1-25-10-2-8-22-16-6-9-21(12-13(16)3-4-17(22)23)18(24)14-5-7-20-11-15(14)19/h5,7,11,13,16H,2-4,6,8-10,12H2,1H3/t13-,16+/m0/s1
• InChIKey: KYOJFGVNFHWLNW-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26551205
• LogD (pH = 7.4): -0.26548308
• Log P: -0.26548272
• 摩尔折射率: 91.2606 cm^3
• 极化性: 34.558105 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5