7-(2-hydroxyethyl)-2-(2-phenylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 735179
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-16-15-24-13-6-11-23(22(24)28)12-14-25(17-23)21(27)20-10-5-4-9-19(20)18-7-2-1-3-8-18/h1-5,7-10,26H,6,11-17H2
• InChIKey: CTEZVDFERUHCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(2-phenylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-phenylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(biphenyl-2-ylcarbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1802702
• LogD (pH = 7.4): 2.1802707
• Log P: 2.1802707
• 摩尔折射率: 108.9712 cm^3
• 极化性: 42.8983 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4