3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenyl-1H-pyrazole

• ChemBase编号: 328169
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C17H20N4O/c1-20-16(12-5-3-2-4-6-12)7-15(19-20)17(22)21-10-13-8-18-9-14(13)11-21/h2-7,13-14,18H,8-11H2,1H3/t13-,14+
• InChIKey: GURHTKBGDMAUIY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenyl-1H-pyrazole
• IUPAC传统名: 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenylpyrazole
• 别名: (3aR*,6aS*)-2-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3984458
• LogD (pH = 7.4): -2.286778
• Log P: 0.8419501
• 摩尔折射率: 96.7897 cm^3
• 极化性: 33.806858 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2