2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(dimethylamino)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 331649
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(N(C)C)cnc2)CC3)c(onc1C)C
• Canonical SMILES: CN(c1cncc(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N6O2/c1-14-16(15(2)28-23-14)12-26-13-20(9-19(26)27)5-7-25(8-6-20)18-11-21-10-17(22-18)24(3)4/h10-11H,5-9,12-13H2,1-4H3
• InChIKey: CURZKCPJHIWXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(dimethylamino)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(dimethylamino)pyrazin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[6-(dimethylamino)-2-pyrazinyl]-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.799684
• LogD (pH = 7.4): 0.8027887
• Log P: 0.80282843
• 摩尔折射率: 109.5853 cm^3
• 极化性: 39.962082 Å^3
• 极化表面积: 78.6 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: 0
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4