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

• ChemBase编号: 433053
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1ncsc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1cscn1)C(=O)O)C1CC1
• InChI: InChI=1S/C15H19N3O3S/c19-13(10-1-2-10)18-4-11-3-17(5-12-6-22-9-16-12)7-15(11,8-18)14(20)21/h6,9-11H,1-5,7-8H2,(H,20,21)/t11-,15-/m1/s1
• InChIKey: GEAGFRTXGSECJO-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3842216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.76552
• LogD (pH = 7.4): -2.926576
• Log P: -2.7694855
• 摩尔折射率: 80.6269 cm^3
• 极化性: 31.362637 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: -0.32
• LOG S: -2.58
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4