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

• ChemBase编号: 613716
• 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)Cc1ccc(Cn2nccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c23-16-15-10-21(12-18(15,11-19-16)17(24)25)8-13-2-4-14(5-3-13)9-22-7-1-6-20-22/h1-7,15H,8-12H2,(H,19,23)(H,24,25)/t15-,18+/m0/s1
• InChIKey: HXNPRHFCARKXHH-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1971118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2917178
• LogD (pH = 7.4): -2.2919793
• Log P: -2.2905369
• 摩尔折射率: 102.5628 cm^3
• 极化性: 35.037773 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.77
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5