6-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 487437
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c12c(=O)n(c(nc1CN(C2)C1CC2(OCC1)CCOCC2)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25N3O3/c1-12-18-15-11-20(10-14(15)16(21)19(12)2)13-3-6-23-17(9-13)4-7-22-8-5-17/h13H,3-11H2,1-2H3
• InChIKey: HKDVPDUYGMTGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(1,9-dioxaspiro[5.5]undec-4-yl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9130812
• LogD (pH = 7.4): -2.1873686
• Log P: -0.9420013
• 摩尔折射率: 88.0471 cm^3
• 极化性: 33.753056 Å^3
• 极化表面积: 54.37 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 1