9-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 679009
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)cc(n2cccc2)ccc1O
• Canonical SMILES: O=C(c1cc(ccc1O)n1cccc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H22N4O3/c24-16-4-3-14(22-9-1-2-10-22)13-15(16)17(25)23-11-5-19(6-12-23)18(26)20-7-8-21-19/h1-4,9-10,13,21,24H,5-8,11-12H2,(H,20,26)
• InChIKey: USJSJYVUCPEXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.261403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.51743317
• LogD (pH = 7.4): 0.958012
• Log P: 1.1742887
• 摩尔折射率: 107.6938 cm^3
• 极化性: 37.760815 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.51
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2