2-(3-hydroxypropyl)-9-(2-methyl-2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580735
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)C(c1ccccc1)(C)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)(C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-21(2,18-7-4-3-5-8-18)20(27)23-14-11-22(12-15-23)10-9-19(26)24(17-22)13-6-16-25/h3-5,7-8,25H,6,9-17H2,1-2H3
• InChIKey: YRQBYQMNNSNVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(2-methyl-2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(2-methyl-2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(2-methyl-2-phenylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6048049
• LogD (pH = 7.4): 1.6048052
• Log P: 1.6048052
• 摩尔折射率: 106.3765 cm^3
• 极化性: 41.369453 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: 1.92
• LOG S: -3.56
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5