(4aR,8aS)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 638174
• 分子式: C17H23F2N3O3S
• 平均质量: 387.4446264
• 单一同位素质量: 387.14281905
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3c(ccc(c3)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3S/c1-20(2)26(24,25)21-9-7-16-12(11-21)4-3-8-22(16)17(23)14-10-13(18)5-6-15(14)19/h5-6,10,12,16H,3-4,7-9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: BYRKNVJZLXSGEY-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-(2,5-difluorobenzoyl)-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-(2,5-difluorobenzoyl)-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74703705
• LogD (pH = 7.4): 0.7470384
• Log P: 0.7470385
• 摩尔折射率: 94.5398 cm^3
• 极化性: 36.45968 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -5.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1