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

• ChemBase编号: 752571
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-19-26(24,25)16-8-3-13(4-9-16)5-10-17(22)21-11-14-6-7-15(12-21)20(2)18(14)23/h3-4,8-9,14-15,19H,5-7,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OEAARZOEUFUFGL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1821785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28334057
• LogD (pH = 7.4): 0.2827141
• Log P: 0.28334886
• 摩尔折射率: 98.1815 cm^3
• 极化性: 38.71079 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.33
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4