7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 757551
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: c1(CN2CC3(CN(Cc4cnccc4)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1cccnc1)F
• InChI: InChI=1S/C22H28FN3O/c1-27-20-5-6-21(23)19(12-20)15-25-10-3-7-22(16-25)8-11-26(17-22)14-18-4-2-9-24-13-18/h2,4-6,9,12-13H,3,7-8,10-11,14-17H2,1H3
• InChIKey: PIYNCDDDNNHQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-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): -1.3095338
• LogD (pH = 7.4): 1.2213703
• Log P: 2.9542563
• 摩尔折射率: 106.5176 cm^3
• 极化性: 41.194454 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