methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 321890
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)OC)CC2(CN(Cc3nc4c(c(c3)O)cccc4)CC2)CCC1
• Canonical SMILES: COC(=O)N1CCCC2(C1)CCN(C2)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-26-19(25)23-9-4-7-20(14-23)8-10-22(13-20)12-15-11-18(24)16-5-2-3-6-17(16)21-15/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,21,24)
• InChIKey: IWLPKKWPXOJCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: methyl 2-[(4-hydroxyquinolin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.047117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34339717
• LogD (pH = 7.4): 1.9282409
• Log P: 2.2441716
• 摩尔折射率: 98.6571 cm^3
• 极化性: 39.768696 Å^3

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.84