(3aR,6aR)-2-cyclopentyl-5-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 792312
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1nccs1
• InChI: InChI=1S/C16H23N3O2S/c20-15(21)16-10-18(9-14-17-5-6-22-14)7-12(16)8-19(11-16)13-3-1-2-4-13/h5-6,12-13H,1-4,7-11H2,(H,20,21)/t12-,16-/m1/s1
• InChIKey: DRXVILPCLLNUQM-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-(1,3-thiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-(1,3-thiazol-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-(1,3-thiazol-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8595462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.358315
• LogD (pH = 7.4): -1.5078415
• Log P: -1.4742025
• 摩尔折射率: 85.2189 cm^3
• 极化性: 33.449875 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -6.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4