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

• ChemBase编号: 652907
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(on1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)4-13-16-12(17-24-13)7-18-5-11-6-19(25(3,22)23)9-15(11,8-18)14(20)21/h10-11H,4-9H2,1-3H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: KXMPEQHTYNDFBM-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.961697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.476592
• LogD (pH = 7.4): -3.2792542
• Log P: -2.433103
• 摩尔折射率: 90.4865 cm^3
• 极化性: 35.383923 Å^3
• 极化表面积: 116.84 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: 8
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.82
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5