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

• ChemBase编号: 640755
• 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(cc(cc3F)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H24F3N3O3S/c1-22(2)28(26,27)23-7-5-17-12(11-23)4-3-6-24(17)18(25)10-14-15(20)8-13(19)9-16(14)21/h8-9,12,17H,3-7,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: QCLIXVSAAHMMRD-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-N,N-dimethyl-1-[2-(2,4,6-trifluorophenyl)acetyl]-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-N,N-dimethyl-1-[2-(2,4,6-trifluorophenyl)acetyl]-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-N,N-dimethyl-1-[(2,4,6-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: 38.26679 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: 1.28
• LOG S: -4.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2