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

• ChemBase编号: 849679
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)CCn1cccn1
• InChI: InChI=1S/C21H28N6O2/c1-17-13-23-18(14-22-17)15-26-16-21(5-3-19(26)28)6-11-25(12-7-21)20(29)4-10-27-9-2-8-24-27/h2,8-9,13-14H,3-7,10-12,15-16H2,1H3
• InChIKey: OSSYLIZWBRQRNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.857125
• LogD (pH = 7.4): -0.8569768
• Log P: -0.8569749
• 摩尔折射率: 118.8912 cm^3
• 极化性: 41.62752 Å^3
• 极化表面积: 84.22 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: 0
• Log P: -0.2
• LOG S: -3.23
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5