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

• ChemBase编号: 858188
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nccs1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nccs1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c21-15(12-3-1-2-4-12)20-8-13-7-19(9-14-18-5-6-24-14)10-17(13,11-20)16(22)23/h5-6,12-13H,1-4,7-11H2,(H,22,23)/t13-,17-/m0/s1
• InChIKey: NREOSHLLVVMGIZ-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5031946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8887683
• LogD (pH = 7.4): -2.0087843
• Log P: -1.8903973
• 摩尔折射率: 89.6781 cm^3
• 极化性: 35.02122 Å^3
• 极化表面积: 73.74 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: 2.29
• LOG S: -3.7
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4