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

• ChemBase编号: 530284
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)C(=O)Cc1ncsc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O)Cc1cscn1
• InChI: InChI=1S/C17H21N3O4S/c21-14(4-13-7-25-10-18-13)19-5-12-6-20(15(22)11-2-1-3-11)9-17(12,8-19)16(23)24/h7,10-12H,1-6,8-9H2,(H,23,24)/t12-,17-/m0/s1
• InChIKey: IYQSWUURQJXTPH-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3082666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2233311
• LogD (pH = 7.4): -2.9606774
• Log P: 0.0041730795
• 摩尔折射率: 89.7586 cm^3
• 极化性: 34.782597 Å^3
• 极化表面积: 90.81 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: -0.13
• LOG S: -3.05
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4