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

• ChemBase编号: 588452
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2cc(ncn2)N)CC3)c(onc1C)C
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N6O2/c1-12-14(13(2)26-22-12)9-24-10-18(8-17(24)25)3-5-23(6-4-18)16-7-15(19)20-11-21-16/h7,11H,3-6,8-10H2,1-2H3,(H2,19,20,21)
• InChIKey: FXSQUUJDANJLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-aminopyrimidin-4-yl)-2-[(3,5-dimethylisoxazol-4-yl)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: 1
• LogD (pH = 5.5): -1.1620086
• LogD (pH = 7.4): 0.16000168
• Log P: 0.37769312
• 摩尔折射率: 100.8352 cm^3
• 极化性: 36.29104 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3