(3aR,6aS)-5-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 730815
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cn(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cn(nc1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-12-13(8-22(20-12)14-5-3-2-4-6-14)7-21-9-15-16(23)19-10-18(15,11-21)17(24)25/h2-6,8,15H,7,9-11H2,1H3,(H,19,23)(H,24,25)/t15-,18+/m0/s1
• InChIKey: FTMNELFXDXVPRH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.990049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2259128
• LogD (pH = 7.4): -2.2313788
• Log P: -2.225326
• 摩尔折射率: 92.0 cm^3
• 极化性: 35.69779 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.13
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4