(1S,5R)-3-(2,5-dimethoxy-4-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 537987
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc(c(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)OC
• InChI: InChI=1S/C17H24N2O5S/c1-11-7-15(24-4)16(8-14(11)23-3)25(21,22)19-9-12-5-6-13(10-19)18(2)17(12)20/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: ZWLBXNGNEDNVGE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,5-dimethoxy-4-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,5-dimethoxy-4-methylbenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,5-dimethoxy-4-methylphenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98237723
• LogD (pH = 7.4): 0.98237735
• Log P: 0.98237735
• 摩尔折射率: 93.5216 cm^3
• 极化性: 36.964783 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3