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

• ChemBase编号: 724220
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C20H30N2O2/c1-17-4-2-5-18(14-17)15-21-11-8-20(9-12-21)7-6-19(24)22(16-20)10-3-13-23/h2,4-5,14,23H,3,6-13,15-16H2,1H3
• InChIKey: OUEZYBMTBHXVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(3-methylbenzyl)-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): -1.6175131
• LogD (pH = 7.4): -0.14501786
• Log P: 1.6824651
• 摩尔折射率: 97.9617 cm^3
• 极化性: 37.929424 Å^3
• 极化表面积: 43.78 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: 2.0
• LOG S: -3.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5