7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 380886
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccnc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-28-19-5-6-20(23)18(12-19)15-26-10-3-7-22(21(26)27)8-11-25(16-22)14-17-4-2-9-24-13-17/h2,4-6,9,12-13H,3,7-8,10-11,14-16H2,1H3
• InChIKey: LEDJJNXXFIOLQB-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]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8872498
• LogD (pH = 7.4): 0.6608633
• Log P: 2.358383
• 摩尔折射率: 106.3489 cm^3
• 极化性: 40.885647 Å^3
• 极化表面积: 45.67 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: 2.3
• LOG S: -2.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4