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

• ChemBase编号: 375000
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)O)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-6-7-21(24)18(13-20)15-26-10-3-8-23(22(26)28)9-11-25(16-23)14-17-4-2-5-19(27)12-17/h2,4-7,12-13,27H,3,8-11,14-16H2,1H3
• InChIKey: HJIPVFIAHCZHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-hydroxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.649556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025318023
• LogD (pH = 7.4): 1.5647757
• Log P: 2.7549279
• 摩尔折射率: 110.4867 cm^3
• 极化性: 42.390656 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.13
• LOG S: -3.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4