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

• ChemBase编号: 837577
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H28N2O/c1-13-14(2)18(21-4)8-6-16(13)11-20-10-15-5-7-17(20)12-19(3)9-15/h6,8,15,17H,5,7,9-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: BOJMGEDABBUSST-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-methoxy-2,3-dimethylbenzyl)-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): -0.67371017
• LogD (pH = 7.4): 0.98717767
• Log P: 3.2010198
• 摩尔折射率: 89.0178 cm^3
• 极化性: 34.567554 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.92
• LOG S: -2.79
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3