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

• ChemBase编号: 695763
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(N3CC4(C(=O)N(CCC4)CCC)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-8-22-9-5-6-18(17(22)24)7-10-23(11-18)15-14-16(20-12-19-15)25-13(4-2)21-14/h12H,3-11H2,1-2H3
• InChIKey: KSWVIKZYHOTJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7-propyl-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): 2.1209555
• LogD (pH = 7.4): 2.121156
• Log P: 2.1211584
• 摩尔折射率: 95.0352 cm^3
• 极化性: 36.15756 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: 1.2
• LOG S: -2.73
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4