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

• ChemBase编号: 356151
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C18H28N2O2/c1-4-22-17-8-6-14(9-18(17)21-3)11-20-12-15-5-7-16(20)13-19(2)10-15/h6,8-9,15-16H,4-5,7,10-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DABXLOAKRPSTKO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-ethoxy-3-methoxybenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4400645
• LogD (pH = 7.4): 0.1745915
• Log P: 2.3733137
• 摩尔折射率: 90.1472 cm^3
• 极化性: 35.379147 Å^3
• 极化表面积: 24.94 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: 2.36
• LOG S: -2.43
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5