(4aR,8aS)-N,N-dimethyl-1-(2,3,6-trifluorobenzoyl)-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 456288
• 分子式: C17H22F3N3O3S
• 平均质量: 405.4350896
• 单一同位素质量: 405.13339724
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3c(c(ccc3F)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F)F
• InChI: InChI=1S/C17H22F3N3O3S/c1-21(2)27(25,26)22-9-7-14-11(10-22)4-3-8-23(14)17(24)15-12(18)5-6-13(19)16(15)20/h5-6,11,14H,3-4,7-10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: HLJZHLCYTPUUQU-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-(2,3,6-trifluorobenzoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-(2,3,6-trifluorobenzoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-(2,3,6-trifluorobenzoyl)octahydro-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): 0.88973904
• LogD (pH = 7.4): 0.8897404
• Log P: 0.8897404
• 摩尔折射率: 94.7562 cm^3
• 极化性: 36.258125 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: 1.31
• LOG S: -4.69
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1