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

• ChemBase编号: 571675
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cccc(c2O)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-16-6-3-7-17(19(16)25)20(26)23-11-4-9-21(15-23)10-8-18(24)22(14-21)12-5-13-27-2/h3,6-7,25H,4-5,8-15H2,1-2H3
• InChIKey: AMTXEZIDQADLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.184146
• LogD (pH = 7.4): 2.155123
• Log P: 2.1845293
• 摩尔折射率: 104.8689 cm^3
• 极化性: 39.933727 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: 1.45
• LOG S: -2.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5