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

• ChemBase编号: 469727
• 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(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccccn1)F
• InChI: InChI=1S/C22H26FN3O2/c1-28-19-6-7-20(23)17(13-19)14-26-11-4-8-22(21(26)27)9-12-25(16-22)15-18-5-2-3-10-24-18/h2-3,5-7,10,13H,4,8-9,11-12,14-16H2,1H3
• InChIKey: UJFWSCYMBVRWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-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): -0.3091368
• LogD (pH = 7.4): 1.4598595
• Log P: 2.4398549
• 摩尔折射率: 105.8267 cm^3
• 极化性: 40.886475 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: -2.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4