8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 724035
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C(=O)(c1ncccc1O)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-10-24-16(11-23-15)12-26-14-21(7-5-18(26)28)6-3-9-25(13-21)20(29)19-17(27)4-2-8-22-19/h2,4,8,10-11,27H,3,5-7,9,12-14H2,1H3
• InChIKey: QFQQPYHSDVDPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-hydroxypyridin-2-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.522892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3241997
• LogD (pH = 7.4): 0.091561705
• Log P: 0.32827196
• 摩尔折射率: 105.758 cm^3
• 极化性: 40.650627 Å^3
• 极化表面积: 99.52 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.52
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3