2-{2-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 487386
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCN2)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-20(25-12-16-10-11-23-19(16)13-25)14-26-22(28)18-9-5-4-8-17(18)21(24-26)15-6-2-1-3-7-15/h1-9,16,19,23H,10-14H2/t16-,19+/m0/s1
• InChIKey: IKEUMHVYNDWVNF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}-4-phenylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.595903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5664778
• LogD (pH = 7.4): -1.2087257
• Log P: 1.6683977
• 摩尔折射率: 106.7417 cm^3
• 极化性: 40.575882 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: 1.62
• LOG S: -3.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3