8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 569748
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-26-12-11-21-14-20(9-7-18(21)24)8-2-10-22(15-20)19(25)17-5-3-16(13-23)4-6-17/h3-6,23H,2,7-15H2,1H3
• InChIKey: XKGRXUVTWITVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.891454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4973634
• LogD (pH = 7.4): 0.49736375
• Log P: 0.49736378
• 摩尔折射率: 99.7973 cm^3
• 极化性: 38.17856 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.79
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5