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

• ChemBase编号: 351477
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)c1ccccn1)F
• InChI: InChI=1S/C21H24FN3O2/c1-27-17-6-7-18(22)16(13-17)14-24-11-4-8-21(20(24)26)9-12-25(15-21)19-5-2-3-10-23-19/h2-3,5-7,10,13H,4,8-9,11-12,14-15H2,1H3
• InChIKey: SEQRYVXVNSTDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-pyridinyl)-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): 2.241957
• LogD (pH = 7.4): 3.0761113
• Log P: 3.1194875
• 摩尔折射率: 102.5483 cm^3
• 极化性: 38.672077 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3