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

• ChemBase编号: 644637
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCSC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-15-11-21-16(12-20-15)13-23-14-19(5-3-17(23)24)6-8-22(9-7-19)18(25)4-10-26-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: VEVKKVLIRYZMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[3-(methylthio)propanoyl]-2,9-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): -0.13829455
• LogD (pH = 7.4): -0.13827942
• Log P: -0.13827923
• 摩尔折射率: 102.8707 cm^3
• 极化性: 40.11498 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5