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

• ChemBase编号: 538994
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N4O2/c1-14-21-17-13-24(12-16(17)20(26)22(14)2)19(25)9-8-15-6-5-11-23-10-4-3-7-18(15)23/h15,18H,3-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: DMYFWVVPGSKKGA-MAUKXSAKSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.861168
• LogD (pH = 7.4): -1.6539447
• Log P: 0.54663503
• 摩尔折射率: 102.1153 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 2.16
• LOG S: -3.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3