2-(3-hydroxypyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 667884
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2ncccc2O)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncccc1O)C1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c23-15-3-1-8-20-16(15)17(24)21-10-7-19(13-21)6-2-9-22(18(19)25)14-4-11-26-12-5-14/h1,3,8,14,23H,2,4-7,9-13H2
• InChIKey: GNLBOWWYRNWVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-hydroxypyridine-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-hydroxy-2-pyridinyl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.5224924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6948836
• LogD (pH = 7.4): 0.46207136
• Log P: 0.69894594
• 摩尔折射率: 95.4702 cm^3
• 极化性: 36.591938 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.2
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 2