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

• ChemBase编号: 697179
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(on1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O5S/c1-26(23,24)20-7-12-6-19(9-16(12,10-20)15(21)22)8-13-17-14(25-18-13)11-4-2-3-5-11/h11-12H,2-10H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: OYEIAKHPZPOFQC-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(5-cyclopentyl-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: 2.9151857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.321254
• LogD (pH = 7.4): -3.1166196
• Log P: -2.2762067
• 摩尔折射率: 93.3112 cm^3
• 极化性: 36.49954 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.98
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4