2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456470
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)CCC2(C1)CN(CCc1c[nH]nc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)CCc1c[nH]nc1
• InChI: InChI=1S/C20H28N6O/c1-16-9-22-18(12-21-16)13-26-15-20(6-3-19(26)27)5-2-7-25(14-20)8-4-17-10-23-24-11-17/h9-12H,2-8,13-15H2,1H3,(H,23,24)
• InChIKey: AZEMCTNDLHVZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.517563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0524817
• LogD (pH = 7.4): -1.385644
• Log P: 0.049908906
• 摩尔折射率: 104.4193 cm^3
• 极化性: 40.003162 Å^3
• 极化表面积: 78.01 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: 0.31
• LOG S: -3.46
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5