(3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 398751
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(no1)C1CC1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1onc(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H22N4O5S/c1-2-25(22,23)19-6-11-5-18(8-15(11,9-19)14(20)21)7-12-16-13(17-24-12)10-3-4-10/h10-11H,2-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: GIIIQLRJJWCVOF-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.998584
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.933395
• LogD (pH = 7.4): -3.3468645
• Log P: -2.9270077
• 摩尔折射率: 88.9816 cm^3
• 极化性: 34.679695 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: 0.07
• LOG S: -5.34
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5