7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 355845
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(CN2CC3(CN(Cc4ccncc4)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1ccncc1)F
• InChI: InChI=1S/C22H28FN3O/c1-27-20-3-4-21(23)19(13-20)15-25-11-2-7-22(16-25)8-12-26(17-22)14-18-5-9-24-10-6-18/h3-6,9-10,13H,2,7-8,11-12,14-17H2,1H3
• InChIKey: YTLQZVCQADURHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(4-pyridinylmethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3689991
• LogD (pH = 7.4): 1.1366385
• Log P: 2.9542563
• 摩尔折射率: 106.5176 cm^3
• 极化性: 41.1942 Å^3
• 极化表面积: 28.6 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: 3.52
• LOG S: -1.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4