(4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 519438
• 分子式: C19H29N3O3S2
• 平均质量: 411.58186
• 单一同位素质量: 411.1650338
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3ccc(SC)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3S2/c1-20(2)27(24,25)21-12-10-18-16(14-21)5-4-11-22(18)19(23)13-15-6-8-17(26-3)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: GIHNGMDZIKTWEU-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-{[4-(methylthio)phenyl]acetyl}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): 1.0700155
• LogD (pH = 7.4): 1.0700171
• Log P: 1.0700171
• 摩尔折射率: 110.9173 cm^3
• 极化性: 43.90778 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 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: -4.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2