(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 575330
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(o1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-2-7-22-11-18(17(24)25)10-21(9-13(18)16(22)23)8-12-3-4-15(26-12)14-5-6-19-20-14/h2-6,13H,1,7-11H2,(H,19,20)(H,24,25)/t13-,18-/m0/s1
• InChIKey: JEHUTXZNXSSXSK-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-1-oxo-5-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6012528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1728952
• LogD (pH = 7.4): -2.172632
• Log P: -2.1699247
• 摩尔折射率: 93.8262 cm^3
• 极化性: 36.79141 Å^3
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6