(1S,5R)-6-(2-chloro-6-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 554220
• 分子式: C15H21ClN2O2S
• 平均质量: 328.85744
• 单一同位素质量: 328.1012266
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(Cl)cccc1C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C15H21ClN2O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-12-6-7-13(18)10-17(2)8-12/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: OLGFTZYMGAIEID-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-chloro-6-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-chloro-6-methylbenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-chloro-6-methylphenyl)sulfonyl]-3-methyl-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): 0.5763161
• LogD (pH = 7.4): 2.2109601
• Log P: 2.5613005
• 摩尔折射率: 85.7268 cm^3
• 极化性: 34.08233 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: 3.07
• LOG S: -3.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1