8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 396790
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ccccc3)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-17-22(11-12-22)20(27)24-13-4-9-21(16-24)10-7-19(26)23(15-21)14-8-18-5-2-1-3-6-18/h1-3,5-6,25H,4,7-17H2
• InChIKey: BNHUGQZEJYPKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5256876
• LogD (pH = 7.4): 1.5256883
• Log P: 1.5256883
• 摩尔折射率: 104.3099 cm^3
• 极化性: 40.64483 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5