(4aR,8aS)-N,N-dimethyl-1-[2-(2,3,4-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 682960
• 分子式: C18H24F3N3O3S
• 平均质量: 419.4616696
• 单一同位素质量: 419.1490473
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c(c(c(cc3)F)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H24F3N3O3S/c1-22(2)28(26,27)23-9-7-15-13(11-23)4-3-8-24(15)16(25)10-12-5-6-14(19)18(21)17(12)20/h5-6,13,15H,3-4,7-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: GYQIMBXYCATDMX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-[2-(2,3,4-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-[2-(2,3,4-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-[(2,3,4-trifluorophenyl)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): 0.8699042
• LogD (pH = 7.4): 0.86990577
• Log P: 0.86990577
• 摩尔折射率: 98.8076 cm^3
• 极化性: 38.26286 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: 1.14
• LOG S: -4.65
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2