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

• ChemBase编号: 386076
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nc(ccn2)NC)CC3)c(onc1C)C
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N6O2/c1-13-15(14(2)27-23-13)11-25-12-19(10-17(25)26)5-8-24(9-6-19)18-21-7-4-16(20-3)22-18/h4,7H,5-6,8-12H2,1-3H3,(H,20,21,22)
• InChIKey: SFPANGICZNUUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46548015
• LogD (pH = 7.4): 0.6040849
• Log P: 0.7637257
• 摩尔折射率: 105.9611 cm^3
• 极化性: 38.127274 Å^3
• 极化表面积: 87.39 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: 1
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4