8-(1H-imidazol-4-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 781691
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc[nH]c1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H26N6O/c1-15-7-22-17(9-21-15)11-25-13-19(5-3-18(25)26)4-2-6-24(12-19)10-16-8-20-14-23-16/h7-9,14H,2-6,10-13H2,1H3,(H,20,23)
• InChIKey: KHEANVFZDRWUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-4-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1H-imidazol-4-ylmethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1H-imidazol-4-ylmethyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.908642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.455189
• LogD (pH = 7.4): -0.9553582
• Log P: -0.5799344
• 摩尔折射率: 98.4095 cm^3
• 极化性: 38.244907 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.5
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4