7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 555603
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H24N4O2/c22-16-12-6-9-21(10-14(12)18-11-19-16)17(23)13-4-3-8-20-7-2-1-5-15(13)20/h11,13,15H,1-10H2,(H,18,19,22)/t13-,15-/m1/s1
• InChIKey: JGNGPIXMXYPDDL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1R,9aR)-octahydro-2H-quinolizin-1-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.517411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1822057
• LogD (pH = 7.4): -1.5826302
• Log P: -0.4145878
• 摩尔折射率: 88.23 cm^3
• 极化性: 33.571754 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1