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

• ChemBase编号: 830294
• 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(CC)cccc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccccc2CC)CCC1=O
• InChI: InChI=1S/C21H32N2O2/c1-2-18-7-3-4-8-19(18)15-22-12-5-10-21(16-22)11-9-20(25)23(17-21)13-6-14-24/h3-4,7-8,24H,2,5-6,9-17H2,1H3
• InChIKey: BDXPHKBMPFRCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-ethylphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-ethylbenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0372998
• LogD (pH = 7.4): 0.40057352
• Log P: 2.282941
• 摩尔折射率: 102.4087 cm^3
• 极化性: 39.772316 Å^3
• 极化表面积: 43.78 Å^2