9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 843337
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)O)C
• InChI: InChI=1S/C21H32N4O3/c1-15(2)10-18(26)20(28)24-8-6-21(7-9-24)5-4-19(27)25(14-21)13-17-12-22-16(3)11-23-17/h11-12,15,18,26H,4-10,13-14H2,1-3H3
• InChIKey: WCWLQOQXXLNTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-4-methylpentanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.164232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19081137
• LogD (pH = 7.4): -0.19079712
• Log P: -0.19079618
• 摩尔折射率: 105.6592 cm^3
• 极化性: 41.365467 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.46
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5