(1R,6S)-9-methyl-N-(2-methyl-5-sulfamoylphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 833744
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(cc1)C)N
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H24N4O3S/c1-11-3-6-14(24(17,22)23)9-15(11)18-16(21)20-8-7-12-4-5-13(10-20)19(12)2/h3,6,9,12-13H,4-5,7-8,10H2,1-2H3,(H,18,21)(H2,17,22,23)/t12-,13+/m0/s1
• InChIKey: ZZOWWYDHVUUWIU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-(2-methyl-5-sulfamoylphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-(2-methyl-5-sulfamoylphenyl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[5-(aminosulfonyl)-2-methylphenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.330715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2550783
• LogD (pH = 7.4): -0.60726976
• Log P: 0.69779944
• 摩尔折射率: 94.3871 cm^3
• 极化性: 36.377625 Å^3
• 极化表面积: 95.74 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: 2
• Log P: -0.07
• LOG S: -3.02
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2