2-[(5-methylpyrazin-2-yl)methyl]-8-propanoyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697114
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-16(23)21-8-4-6-18(12-21)7-5-17(24)22(13-18)11-15-10-19-14(2)9-20-15/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: RFABEEKSUUIFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-propanoyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-propanoyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-propionyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33999473
• LogD (pH = 7.4): -0.3399794
• Log P: -0.33997923
• 摩尔折射率: 90.2624 cm^3
• 极化性: 35.213505 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3