2-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 818375
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C20H23N3O3/c1-21-9-4-7-20(19(21)26)8-12-23(14-20)18(25)16-13-15(5-6-17(16)24)22-10-2-3-11-22/h2-3,5-6,10-11,13,24H,4,7-9,12,14H2,1H3
• InChIKey: OGIGZPGXLIKCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.256907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5310247
• LogD (pH = 7.4): 2.5251408
• Log P: 2.5311005
• 摩尔折射率: 109.276 cm^3
• 极化性: 38.07158 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.37
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2