7-(cyclobutylmethyl)-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 575770
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(N3CC4(C(=O)N(CC5CCC5)CCC4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-15-23-16-17(21-13-22-18(16)27-15)25-10-8-20(12-25)7-4-9-24(19(20)26)11-14-5-3-6-14/h13-14H,2-12H2,1H3
• InChIKey: DQFVJOIVURVUAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4667704
• LogD (pH = 7.4): 2.4669714
• Log P: 2.466974
• 摩尔折射率: 102.3056 cm^3
• 极化性: 39.109215 Å^3
• 极化表面积: 75.36 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: 1.6
• LOG S: -3.26
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4