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

• ChemBase编号: 832142
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(c(nc2)C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1cnc(c(n1)C)C)C1CCCC1
• InChI: InChI=1S/C19H28N4O/c1-14-15(2)21-17(12-20-14)22-11-9-19(13-22)8-5-10-23(18(19)24)16-6-3-4-7-16/h12,16H,3-11,13H2,1-2H3
• InChIKey: HDAVFJVPAVJVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(5,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(5,6-dimethylpyrazin-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): 1.809235
• LogD (pH = 7.4): 1.8097471
• Log P: 1.8097537
• 摩尔折射率: 94.6954 cm^3
• 极化性: 36.16886 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.89
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2