N-methyl-4-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 865606
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3C(=O)N([C@@H](C2)CC3)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-17-23(21,22)15-7-3-12(4-8-15)9-19-10-13-5-6-14(11-19)18(2)16(13)20/h3-4,7-8,13-14,17H,5-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WIVCMCQKGKRFMZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.178602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9771374
• LogD (pH = 7.4): -0.21229388
• Log P: 0.50201917
• 摩尔折射率: 89.2 cm^3
• 极化性: 35.310707 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3