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

• ChemBase编号: 709218
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H30N6O/c1-3-20-25-11-18(12-26-20)14-27-8-6-22(7-9-27)5-4-21(29)28(16-22)15-19-13-23-17(2)10-24-19/h10-13H,3-9,14-16H2,1-2H3
• InChIKey: SEBQOJGKPXGMPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7479973
• LogD (pH = 7.4): 0.026000652
• Log P: 0.7217928
• 摩尔折射率: 112.0465 cm^3
• 极化性: 43.241913 Å^3
• 极化表面积: 75.11 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.23
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5