7-(cyclopropylmethyl)-2-(5,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 644345
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2nc(c(nc2)C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1cnc(c(n1)C)C)CC1CC1
• InChI: InChI=1S/C18H26N4O/c1-13-14(2)20-16(10-19-13)22-9-7-18(12-22)6-3-8-21(17(18)23)11-15-4-5-15/h10,15H,3-9,11-12H2,1-2H3
• InChIKey: KFLOZCWSTYNIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(5,6-dimethyl-2-pyrazinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.235111
• LogD (pH = 7.4): 1.2356225
• Log P: 1.235629
• 摩尔折射率: 90.2242 cm^3
• 极化性: 34.32922 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3