9-(1-hydroxynaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 661175
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C19H21N3O3/c23-16-14-4-2-1-3-13(14)5-6-15(16)17(24)22-11-7-19(8-12-22)18(25)20-9-10-21-19/h1-6,21,23H,7-12H2,(H,20,25)
• InChIKey: VUAGABYTZMSCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-hydroxynaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(1-hydroxynaphthalene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(1-hydroxy-2-naphthoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 7.886849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48253903
• LogD (pH = 7.4): 0.853564
• Log P: 0.7375081
• 摩尔折射率: 94.3916 cm^3
• 极化性: 37.279118 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.41
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1