(4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 469773
• 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)Cc3cc(c(c(c3)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)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H24F3N3O3S/c1-22(2)28(26,27)23-7-5-16-13(11-23)4-3-6-24(16)17(25)10-12-8-14(19)18(21)15(20)9-12/h8-9,13,16H,3-7,10-11H2,1-2H3/t13-,16+/m1/s1
• InChIKey: BARJNPKUOXZLPS-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-[2-(3,4,5-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-[(3,4,5-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: 38.26296 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: -4.76
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2