(3aR,6aS)-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 524519
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@H]2[C@H](C(=O)N(C2=O)C)C1
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-14(19(26)23(21(12)3)13-7-5-4-6-8-13)9-22-10-15-16(11-22)18(25)20(2)17(15)24/h4-8,15-16H,9-11H2,1-3H3/t15-,16+
• InChIKey: BOHDXMZHLBCRKC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.257423
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2778032
• LogD (pH = 7.4): -1.6169285
• Log P: -0.1657134
• 摩尔折射率: 97.6293 cm^3
• 极化性: 36.99975 Å^3
• 极化表面积: 64.17 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: 0.21
• LOG S: -3.27
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3