9-(3-hydroxy-2-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588928
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)O)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-16(4-2-5-17(15)24)19(26)21-11-8-20(9-12-21)7-6-18(25)22(14-20)10-3-13-23/h2,4-5,23-24H,3,6-14H2,1H3
• InChIKey: MEVIPOFKZWOUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxy-2-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxy-2-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxy-2-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73542285
• LogD (pH = 7.4): 0.7298089
• Log P: 0.7354954
• 摩尔折射率: 100.2717 cm^3
• 极化性: 38.025383 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: 0.34
• LOG S: -2.85
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4