(4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 602584
• 分子式: C17H25F2N3O3S
• 平均质量: 389.4605064
• 单一同位素质量: 389.15846912
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(cc(c1)F)F)O)N(C)C
• Canonical SMILES: Fc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)N(C)C)O)cc(c1)F
• InChI: InChI=1S/C17H25F2N3O3S/c1-20(2)26(24,25)22-6-4-17(23)3-5-21(11-14(17)12-22)10-13-7-15(18)9-16(19)8-13/h7-9,14,23H,3-6,10-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YKZUYAMOSAJEPE-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-7-(3,5-difluorobenzyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3229517
• LogD (pH = 7.4): -0.05483478
• Log P: 0.056011066
• 摩尔折射率: 95.6952 cm^3
• 极化性: 37.560593 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2