2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 740225
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)cc(c1C)C)N
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H28N2O3S/c1-12-6-14(7-16(13(12)2)25(20,23)24)17(22)21-11-19(5)9-15(21)8-18(3,4)10-19/h6-7,15H,8-11H2,1-5H3,(H2,20,23,24)/t15-,19-/m1/s1
• InChIKey: SJOWFBPDMBUHRB-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1153123
• LogD (pH = 7.4): 3.1146767
• Log P: 3.1153207
• 摩尔折射率: 99.7451 cm^3
• 极化性: 38.932053 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.7
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2