2-(6-hydroxypyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 669469
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12(C(=O)N(CCc3ccccc3)CCC2)CN(C(=O)c2cnc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-19-8-7-18(15-23-19)20(27)25-14-11-22(16-25)10-4-12-24(21(22)28)13-9-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,23,26)
• InChIKey: HNPWIJJIDOOMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxypyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(6-hydroxypyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-hydroxy-3-pyridinyl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.275676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3094847
• LogD (pH = 7.4): 2.3089306
• Log P: 2.3095014
• 摩尔折射率: 107.0478 cm^3
• 极化性: 40.638004 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.8
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4