2-cyclopentyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697421
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1c(O)cccc1)CCC2)C1CCCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C22H30N2O3/c25-19-9-4-1-6-17(19)14-21(27)23-13-5-11-22(15-23)12-10-20(26)24(16-22)18-7-2-3-8-18/h1,4,6,9,18,25H,2-3,5,7-8,10-16H2
• InChIKey: GUYYOVVJEGSXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3429196
• LogD (pH = 7.4): 2.337416
• Log P: 2.3429909
• 摩尔折射率: 104.3834 cm^3
• 极化性: 40.627914 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3