3-[(5-fluoro-2-methoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 634294
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: c1(CN2CCC3(CCN(CCC3)C)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)CCCN(CC2)C)F
• InChI: InChI=1S/C19H29FN2O/c1-21-10-3-6-19(7-11-21)8-12-22(13-9-19)15-16-14-17(20)4-5-18(16)23-2/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: OYSIQQLGGPRWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-fluoro-2-methoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(5-fluoro-2-methoxyphenyl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 3-(5-fluoro-2-methoxybenzyl)-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0678766
• LogD (pH = 7.4): -0.49140462
• Log P: 3.024778
• 摩尔折射率: 93.5719 cm^3
• 极化性: 36.184925 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: 3.38
• LOG S: -3.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3