2-[(5-methylpyrazin-2-yl)methyl]-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 744446
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H24N6O3/c1-13-8-21-14(9-20-13)10-25-12-19(5-3-17(25)27)4-2-6-24(11-19)18(28)15-7-16(26)23-22-15/h7-9H,2-6,10-12H2,1H3,(H2,22,23,26)
• InChIKey: AXZZTOSHMJUHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 4.9280777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5841935
• LogD (pH = 7.4): -3.1984642
• Log P: -1.9963723
• 摩尔折射率: 111.9387 cm^3
• 极化性: 38.496464 Å^3
• 极化表面积: 107.53 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: 2
• Log P: -1.35
• LOG S: -2.16
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3