(1S,5R)-3-methyl-6-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 593667
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-19-11-14-9-10-16(13-19)20(12-14)23(21,22)18-8-4-6-15-5-2-3-7-17(15)18/h2-8,14,16H,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: UETWAQNOYIJODR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(naphthalene-1-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-(1-naphthylsulfonyl)-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): 0.26502597
• LogD (pH = 7.4): 1.96643
• Log P: 2.4333112
• 摩尔折射率: 92.331 cm^3
• 极化性: 37.923206 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: 3.49
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1