8-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 496948
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC2(CC1)CN(C(=O)C2)C)C
• InChI: InChI=1S/C16H21N5O2/c1-10-13-14(17-11(2)18-15(13)23-19-10)21-6-4-16(5-7-21)8-12(22)20(3)9-16/h4-9H2,1-3H3
• InChIKey: ALBVJAHFIWAKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-2-methyl-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): 1.0442526
• LogD (pH = 7.4): 1.0443684
• Log P: 1.0443698
• 摩尔折射率: 86.9637 cm^3
• 极化性: 32.41345 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.28
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 1