(1S,5S)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 622525
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(Cc2cc(c(cc2)OC)COCC)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H28N2O2/c1-3-22-13-16-8-14(5-7-18(16)21-2)10-20-11-15-4-6-17(12-20)19-9-15/h5,7-8,15,17,19H,3-4,6,9-13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: ZQIGHHFZZSHBDF-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8291887
• LogD (pH = 7.4): -0.49011347
• Log P: 2.0237138
• 摩尔折射率: 89.9564 cm^3
• 极化性: 35.38812 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.38
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6