7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 530043
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H17N5O3/c1-8-10-11(16-9(2)17-12(10)22-18-8)19-5-3-4-14(7-19)6-15-13(20)21-14/h3-7H2,1-2H3,(H,15,20)
• InChIKey: BQMVEMQZSHOBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.513426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2496223
• LogD (pH = 7.4): 1.2497078
• Log P: 1.249712
• 摩尔折射率: 78.5516 cm^3
• 极化性: 29.484758 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 1