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

• ChemBase编号: 833263
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCO)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-16-6-3-7-18(17(16)2)20(26)23-11-4-9-21(15-23)10-8-19(25)22(14-21)12-5-13-24/h3,6-7,24H,4-5,8-15H2,1-2H3
• InChIKey: FGLXNZYXJCNRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethylbenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,3-dimethylbenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,3-dimethylbenzoyl)-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): 1.7083889
• LogD (pH = 7.4): 1.7083895
• Log P: 1.7083895
• 摩尔折射率: 103.178 cm^3
• 极化性: 39.16277 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4