1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 855867
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c2sccc2ncn1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1scc2
• InChI: InChI=1S/C17H23N5OS/c1-20-7-6-17(5-3-14(20)23)11-22(9-8-21(17)2)16-15-13(4-10-24-15)18-12-19-16/h4,10,12H,3,5-9,11H2,1-2H3
• InChIKey: SETQNSUGVWAMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2158494
• LogD (pH = 7.4): 0.5597162
• Log P: 1.3772689
• 摩尔折射率: 96.0934 cm^3
• 极化性: 37.387093 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1