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

• ChemBase编号: 357870
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O5S/c1-9(2)12-15-11(23-16-12)6-17-4-10-5-18(24(3,21)22)8-14(10,7-17)13(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)/t10-,14-/m1/s1
• InChIKey: GRWFFMNCBBPXEK-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9145663
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9484863
• LogD (pH = 7.4): -3.3548057
• Log P: -2.941749
• 摩尔折射率: 85.9114 cm^3
• 极化性: 33.564186 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: 0.45
• LOG S: -4.27
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4