9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 322697
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC2(OCC1)CCCC2
• Canonical SMILES: Cc1nc(N2CCOC3(C2)CCCC3)c2c(n1)ccs2
• InChI: InChI=1S/C15H19N3OS/c1-11-16-12-4-9-20-13(12)14(17-11)18-7-8-19-15(10-18)5-2-3-6-15/h4,9H,2-3,5-8,10H2,1H3
• InChIKey: MUXCWHLFNDFJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{2-methylthieno[3,2-d]pyrimidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-(2-methylthieno[3,2-d]pyrimidin-4-yl)-6-oxa-9-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): 3.3532805
• LogD (pH = 7.4): 3.4178534
• Log P: 3.4187431
• 摩尔折射率: 80.4342 cm^3
• 极化性: 31.57712 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: 2.83
• LOG S: -4.75
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1