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

• ChemBase编号: 396212
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-21-18-10-7-17(20(21)23)13-22(14-18)26(24,25)19-11-8-16(9-12-19)15-5-3-2-4-6-15/h2-6,8-9,11-12,17-18H,7,10,13-14H2,1H3/t17-,18+/m0/s1
• InChIKey: SRPGMAAUTJXFHD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4315238
• LogD (pH = 7.4): 2.4315238
• Log P: 2.4315238
• 摩尔折射率: 100.6902 cm^3
• 极化性: 41.026123 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2