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

• ChemBase编号: 314414
• 分子式: C18H26F2N4O2
• 平均质量: 368.4214464
• 单一同位素质量: 368.20238253
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C18H26F2N4O2/c1-12(2)5-9-23-15-7-8-22(11-13(15)3-4-16(23)25)17(26)14-6-10-24(21-14)18(19)20/h6,10,12-13,15,18H,3-5,7-9,11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: CBRFVFXIFDYZRC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1478896
• LogD (pH = 7.4): 2.1478903
• Log P: 2.1478903
• 摩尔折射率: 104.2547 cm^3
• 极化性: 35.07066 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5