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

• ChemBase编号: 507773
• 分子式: C19H29FN2
• 平均质量: 304.4453632
• 单一同位素质量: 304.23147716
• SMILES: c1(CN2CCC3(CC2)CCN(CCC3)C)c(ccc(c1)C)F
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C19H29FN2/c1-16-4-5-18(20)17(14-16)15-22-12-8-19(9-13-22)6-3-10-21(2)11-7-19/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: XJILJBVFNIBMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5878153
• LogD (pH = 7.4): -0.023653343
• Log P: 3.6958706
• 摩尔折射率: 92.1499 cm^3
• 极化性: 35.440575 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.7
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2