2-(3-hydroxypropyl)-9-[(4-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 599735
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(c(cc1)C)cccc3)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c3c2cccc3)C)CCC1=O
• InChI: InChI=1S/C24H32N2O2/c1-19-7-8-20(22-6-3-2-5-21(19)22)17-25-14-11-24(12-15-25)10-9-23(28)26(18-24)13-4-16-27/h2-3,5-8,27H,4,9-18H2,1H3
• InChIKey: DIFILPKOZLVNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(4-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(4-methylnaphthalen-1-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(4-methyl-1-naphthyl)methyl]-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): -0.7393147
• LogD (pH = 7.4): 0.4542532
• Log P: 2.6719418
• 摩尔折射率: 114.4119 cm^3
• 极化性: 45.47226 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: 3.23
• LOG S: -4.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5