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

• ChemBase编号: 831913
• 分子式: C18H25F2N3O3S
• 平均质量: 401.4712064
• 单一同位素质量: 401.15846912
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c(ccc(c3)F)F)CCC2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C18H25F2N3O3S/c1-21(2)27(25,26)22-9-7-17-13(12-22)4-3-8-23(17)18(24)11-14-10-15(19)5-6-16(14)20/h5-6,10,13,17H,3-4,7-9,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: PILCFHDTJQMPMB-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2,5-difluorophenyl)acetyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC传统名: (4aR,8aS)-1-[2-(2,5-difluorophenyl)acetyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• 别名: (4aR*,8aS*)-1-[(2,5-difluorophenyl)acetyl]-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): 0.7272023
• LogD (pH = 7.4): 0.72720385
• Log P: 0.72720385
• 摩尔折射率: 98.5912 cm^3
• 极化性: 38.481686 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: -4.34
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2