8-{thieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 697182
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(c2c(ncn1)scc2)N1CCC2(OCCC2)CC1
• Canonical SMILES: C1COC2(C1)CCN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H17N3OS/c1-3-14(18-8-1)4-6-17(7-5-14)12-11-2-9-19-13(11)16-10-15-12/h2,9-10H,1,3-8H2
• InChIKey: VCZKBIIBMXNDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{thieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{thieno[2,3-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-thieno[2,3-d]pyrimidin-4-yl-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2748652
• LogD (pH = 7.4): 2.2863278
• Log P: 2.286476
• 摩尔折射率: 76.6632 cm^3
• 极化性: 29.164978 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1