(4aR,8aS)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 850839
• 分子式: C18H27N3O3S2
• 平均质量: 397.55528
• 单一同位素质量: 397.14938374
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3ccc(SC)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3S2/c1-19(2)26(23,24)20-12-10-17-15(13-20)5-4-11-21(17)18(22)14-6-8-16(25-3)9-7-14/h6-9,15,17H,4-5,10-13H2,1-3H3/t15-,17+/m1/s1
• InChIKey: IKQNTRFWEVJBBT-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-[4-(methylthio)benzoyl]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): 1.0898502
• LogD (pH = 7.4): 1.0898517
• Log P: 1.0898517
• 摩尔折射率: 106.8659 cm^3
• 极化性: 41.859463 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.65
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1