(4aS,8aR)-6-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 780045
• 分子式: C17H24F2N4O3
• 平均质量: 370.3942664
• 单一同位素质量: 370.18164709
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H24F2N4O3/c1-26-10-2-8-22-13-6-9-21(11-12(13)3-4-15(22)24)16(25)14-5-7-20-23(14)17(18)19/h5,7,12-13,17H,2-4,6,8-11H2,1H3/t12-,13+/m0/s1
• InChIKey: GWQCGUSWKJHXHS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-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): 0.084103286
• LogD (pH = 7.4): 0.08410715
• Log P: 0.0841072
• 摩尔折射率: 101.9909 cm^3
• 极化性: 34.00721 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6