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

• ChemBase编号: 510273
• 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)Cc1scnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1scnc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c21-15(12-3-1-2-4-12)20-7-13-6-19(8-14-5-18-11-24-14)9-17(13,10-20)16(22)23/h5,11-13H,1-4,6-10H2,(H,22,23)/t13-,17-/m0/s1
• InChIKey: HPQJFMJCKPDQTR-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.504738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8664622
• LogD (pH = 7.4): -1.8899164
• Log P: -1.8647916
• 摩尔折射率: 90.1352 cm^3
• 极化性: 35.02044 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: 0.81
• LOG S: -2.44
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4