(1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 471416
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C17H26N2O/c1-12-13(2)17(20-3)7-5-15(12)10-19-9-14-4-6-16(11-19)18-8-14/h5,7,14,16,18H,4,6,8-11H2,1-3H3/t14-,16-/m0/s1
• InChIKey: JCIRAKWHGSBKNI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-(4-methoxy-2,3-dimethylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5434973
• LogD (pH = 7.4): 0.23349372
• Log P: 2.817972
• 摩尔折射率: 83.7231 cm^3
• 极化性: 32.721886 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.71
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3