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

• ChemBase编号: 501844
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)C2CCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-21-11-8-17(9-12-21)13-23-14-18-7-10-20(16-23)24(15-18)22(25)19-5-3-2-4-6-19/h8-9,11-12,18-20H,2-7,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: GZJICYMZOMOOBB-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclohexanecarbonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclohexanecarbonyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclohexylcarbonyl)-3-(4-methoxybenzyl)-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): 0.95920795
• LogD (pH = 7.4): 2.7309647
• Log P: 3.5145736
• 摩尔折射率: 104.4088 cm^3
• 极化性: 41.01898 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4