2,3-dimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 763179
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(c1C)C)N
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H25N3O3S/c1-11-6-14(7-16(12(11)2)24(18,22)23)17(21)20-9-13-4-5-15(20)10-19(3)8-13/h6-7,13,15H,4-5,8-10H2,1-3H3,(H2,18,22,23)/t13-,15+/m0/s1
• InChIKey: GMAQUAXENICYFE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.183804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5169915
• LogD (pH = 7.4): 0.24061319
• Log P: 1.1903503
• 摩尔折射率: 95.0416 cm^3
• 极化性: 36.788364 Å^3
• 极化表面积: 83.71 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: 0.57
• LOG S: -2.25
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 2