6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 427999
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N4O2/c1-13-20-16-12-23(11-15(16)19(25)21-13)18(24)8-7-14-5-4-10-22-9-3-2-6-17(14)22/h14,17H,2-12H2,1H3,(H,20,21,25)/t14-,17+/m0/s1
• InChIKey: UKKSVYPKAVKWRH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanoyl}-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-{3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.051673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0747535
• LogD (pH = 7.4): -1.8362044
• Log P: -0.52920616
• 摩尔折射率: 97.2186 cm^3
• 极化性: 37.24677 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3