2-[(5-methylpyrazin-2-yl)methyl]-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 858137
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H24N6O2/c1-14-10-21-15(11-20-14)12-25-13-19(4-2-17(25)26)5-8-24(9-6-19)18(27)16-3-7-22-23-16/h3,7,10-11H,2,4-6,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: NWILFTXQPXNLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(1H-pyrazol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.32248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65223736
• LogD (pH = 7.4): -0.652729
• Log P: -0.65221375
• 摩尔折射率: 99.7754 cm^3
• 极化性: 37.75747 Å^3
• 极化表面积: 95.08 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: -1.86
• LOG S: -1.61
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3