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

• ChemBase编号: 581080
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H20N4O5S/c1-26(23,24)20-7-11-6-19(9-16(11,10-20)15(21)22)8-12-2-3-14(25-12)13-4-5-17-18-13/h2-5,11H,6-10H2,1H3,(H,17,18)(H,21,22)/t11-,16-/m1/s1
• InChIKey: SCFBQBDARQBKSV-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(methylsulfonyl)-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

• 极化性: 37.51444 Å^3
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2997043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5173972
• LogD (pH = 7.4): -3.5393274
• Log P: -3.516537
• 摩尔折射率: 92.8625 cm^3

Provided by Chembridge

• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 2
• Log P: 0.51
• LOG S: -4.48