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

• ChemBase编号: 771166
• 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(cc(c(c3)F)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C17H22F3N3O3S/c1-21(2)27(25,26)22-7-5-16-11(10-22)4-3-6-23(16)17(24)12-8-14(19)15(20)9-13(12)18/h8-9,11,16H,3-7,10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: PAHRCWONAYHXCJ-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-(2,4,5-trifluorobenzoyl)-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-(2,4,5-trifluorobenzoyl)-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-(2,4,5-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): 0.889739
• LogD (pH = 7.4): 0.8897404
• Log P: 0.8897404
• 摩尔折射率: 94.7562 cm^3
• 极化性: 36.256027 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: -4.82
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1