9-(3-hydroxypyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512527
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H24N4O3/c26-17-2-1-9-23-19(17)20(28)24-12-7-21(8-13-24)6-3-18(27)25(15-21)14-16-4-10-22-11-5-16/h1-2,4-5,9-11,26H,3,6-8,12-15H2
• InChIKey: HLWTWTOZDVBJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxypyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxypyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxypyridin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.5267754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0620124
• LogD (pH = 7.4): 0.93789595
• Log P: 1.1771948
• 摩尔折射率: 103.9996 cm^3
• 极化性: 39.75765 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.15
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3