(4aR,8aS)-1-(2,6-difluorobenzoyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase编号: 601037
• 分子式: C17H23F2N3O3S
• 平均质量: 387.4446264
• 单一同位素质量: 387.14281905
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)c3c(F)cccc3F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3S/c1-20(2)26(24,25)21-10-8-15-12(11-21)5-4-9-22(15)17(23)16-13(18)6-3-7-14(16)19/h3,6-7,12,15H,4-5,8-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: JBGFLXKNBSKFET-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2,6-difluorobenzoyl)-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-(2,6-difluorobenzoyl)-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-(2,6-difluorobenzoyl)-N,N-dimethyloctahydro-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): 0.7470371
• LogD (pH = 7.4): 0.7470384
• Log P: 0.7470385
• 摩尔折射率: 94.5398 cm^3
• 极化性: 36.460667 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -4.38
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1