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

• ChemBase编号: 315646
• 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(c2cc(ncn2)N(C)C)CC3)c(onc1C)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H28N6O2/c1-14-16(15(2)28-23-14)11-26-12-20(10-19(26)27)5-7-25(8-6-20)18-9-17(24(3)4)21-13-22-18/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: IXPVKTOPYPZFDR-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)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[6-(dimethylamino)-4-pyrimidinyl]-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): -0.055043392
• LogD (pH = 7.4): 1.178606
• Log P: 1.3146629
• 摩尔折射率: 110.5634 cm^3
• 极化性: 39.95639 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: 1.4
• LOG S: -3.2
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4