8-[(2,6-dimethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 503369
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cccc1C)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2c(C)cccc2C)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-17-6-3-7-18(2)19(17)14-22-11-4-9-21(15-22)10-8-20(25)23(16-21)12-5-13-24/h3,6-7,24H,4-5,8-16H2,1-2H3
• InChIKey: PFJHCKBGHVHFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,6-dimethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2,6-dimethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-dimethylbenzyl)-2-(3-hydroxypropyl)-2,8-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): -1.0299811
• LogD (pH = 7.4): 0.26524228
• Log P: 2.351794
• 摩尔折射率: 102.8489 cm^3
• 极化性: 39.69512 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: 2.59
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5