(1S,5R)-6-(cyclobutylmethyl)-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 504955
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N2O2S/c1-25(23,24)20-9-6-17(7-10-20)11-21-12-18-5-8-19(15-21)22(14-18)13-16-3-2-4-16/h6-7,9-10,16,18-19H,2-5,8,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: KDEZBPZOIPIXNM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6964914
• LogD (pH = 7.4): 0.98085535
• Log P: 2.3973029
• 摩尔折射率: 103.0188 cm^3
• 极化性: 41.109142 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5