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

• ChemBase编号: 650692
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCO)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2cccc(c2C)O)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-16(5-2-6-17(15)24)19(26)22-10-3-8-20(14-22)9-7-18(25)21(13-20)11-4-12-23/h2,5-6,23-24H,3-4,7-14H2,1H3
• InChIKey: LKBUWPKVGVVPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89133024
• LogD (pH = 7.4): 0.88571525
• Log P: 0.89140284
• 摩尔折射率: 100.1177 cm^3
• 极化性: 38.02538 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.64
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4