4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 655193
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-2-14(8-20-3-1)17-23-16-10-22-9-15(16)18(24-17)25-5-7-27-19(12-25)11-21-4-6-26-13-19/h1-3,8,21-22H,4-7,9-13H2
• InChIKey: SRCXGBADFBFCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.8913636
• LogD (pH = 7.4): -1.6171372
• Log P: 0.30739346
• 摩尔折射率: 112.4322 cm^3
• 极化性: 39.718475 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.31
• LOG S: 0.24
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 2