(1S,5R)-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 326907
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2c(c(c(cc2)OC)C)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H32N2O3/c1-15-19(24-3)8-6-17(20(15)25-4)13-21-11-16-5-7-18(14-21)22(12-16)9-10-23-2/h6,8,16,18H,5,7,9-14H2,1-4H3/t16-,18+/m0/s1
• InChIKey: FYXQBMGWYPYMAA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,4-dimethoxy-3-methylbenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9651847
• LogD (pH = 7.4): 0.5886689
• Log P: 2.4829516
• 摩尔折射率: 101.4833 cm^3
• 极化性: 39.67127 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.44
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7