(3aS,6aS)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 508820
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4O3/c19-12(11-9-2-1-3-10(9)16-17-11)18-5-8-4-15-6-14(8,7-18)13(20)21/h8,15H,1-7H2,(H,16,17)(H,20,21)/t8-,14-/m0/s1
• InChIKey: FBIVRIYSTYKTGO-RTHLEPHNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.002306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8657606
• LogD (pH = 7.4): -2.8647058
• Log P: -2.8646812
• 摩尔折射率: 75.5328 cm^3
• 极化性: 28.196478 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -1.79
• LOG S: -1.1
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2