2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 579572
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-11-14-4-2-3-5-15(14)17(23)21(19-11)10-16(22)20-8-12-6-18-7-13(12)9-20/h2-5,12-13,18H,6-10H2,1H3/t12-,13+
• InChIKey: HDFZFXLPCJHNOU-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.608317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8735168
• LogD (pH = 7.4): -3.7618537
• Log P: -0.633122
• 摩尔折射率: 86.908 cm^3
• 极化性: 32.8524 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2