8-[6-(dimethylamino)pyrazin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 662981
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC(C)C)CC2)cncc1N(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1cncc(n1)N(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-14(2)12-23-13-18(9-17(23)24)5-7-22(8-6-18)16-11-19-10-15(20-16)21(3)4/h10-11,14H,5-9,12-13H2,1-4H3
• InChIKey: SIQCKFASOOGWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylamino)pyrazin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[6-(dimethylamino)pyrazin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[6-(dimethylamino)-2-pyrazinyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6240791
• LogD (pH = 7.4): 1.6271424
• Log P: 1.6271816
• 摩尔折射率: 97.5337 cm^3
• 极化性: 36.351265 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4