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

• ChemBase编号: 774764
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cc(ccc1)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-4-2-5-17(14-16)19(25)21-11-8-20(9-12-21)7-6-18(24)22(15-20)10-3-13-23/h2,4-5,14,23H,3,6-13,15H2,1H3
• InChIKey: ISXBMWTVTKGRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(3-methylbenzoyl)-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): 1.0390602
• LogD (pH = 7.4): 1.0390607
• Log P: 1.0390607
• 摩尔折射率: 98.2908 cm^3
• 极化性: 37.39925 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: 0.68
• LOG S: -2.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4