methyl 2-hydroxy-5-({5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)benzoate

• ChemBase编号: 338637
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCC2(C(=O)NCCN2)CC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H23N3O4/c1-24-15(22)13-10-12(2-3-14(13)21)11-20-8-4-17(5-9-20)16(23)18-6-7-19-17/h2-3,10,19,21H,4-9,11H2,1H3,(H,18,23)
• InChIKey: KYNABEITVUPLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-({5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-({5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)benzoate
• 别名: methyl 2-hydroxy-5-[(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 9.704944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9980725
• LogD (pH = 7.4): 0.056185357
• Log P: 0.7129345
• 摩尔折射率: 89.6376 cm^3
• 极化性: 34.755455 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.44
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4