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

• ChemBase编号: 610961
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC1COCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)CCC2CCOC2)CCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-17-12-23-19(13-22-17)14-25-16-21(5-2-20(25)26)6-9-24(10-7-21)8-3-18-4-11-27-15-18/h12-13,18H,2-11,14-16H2,1H3
• InChIKey: AIBGYFWMRQEHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(oxolan-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(oxolan-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(tetrahydrofuran-3-yl)ethyl]-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): -3.449633
• LogD (pH = 7.4): -2.4483168
• Log P: -0.001530024
• 摩尔折射率: 104.8118 cm^3
• 极化性: 41.006516 Å^3
• 极化表面积: 58.56 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: 0.36
• LOG S: -2.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5