9-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 715507
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C19H29FN2O/c1-21-11-7-19(8-12-21)6-3-10-22(13-9-19)15-16-4-5-17(23-2)14-18(16)20/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: AWFXSVKQDYEEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-[(2-fluoro-4-methoxyphenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-(2-fluoro-4-methoxybenzyl)-3-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): -3.2675276
• LogD (pH = 7.4): -0.6035646
• Log P: 3.024778
• 摩尔折射率: 93.5719 cm^3
• 极化性: 36.184723 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: 3.35
• LOG S: -3.39
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3