(1R,5R)-6-methyl-3-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 645583
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C15H22N2O2S/c1-12-4-3-5-15(8-12)20(18,19)17-10-13-6-7-14(11-17)16(2)9-13/h3-5,8,13-14H,6-7,9-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: HNRIZSITSULJFS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[(3-methylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.073366776
• LogD (pH = 7.4): 1.5799277
• Log P: 1.9572558
• 摩尔折射率: 80.922 cm^3
• 极化性: 32.16479 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1