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

• ChemBase编号: 637345
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1nc(sc1)C)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H25N3O4S/c1-12-19-14(9-26-12)6-16(22)21-8-13-7-20(15-2-4-25-5-3-15)10-18(13,11-21)17(23)24/h9,13,15H,2-8,10-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: SOEKUZMXOMWNOC-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.695897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1004877
• LogD (pH = 7.4): -3.093832
• Log P: -3.09392
• 摩尔折射率: 96.4034 cm^3
• 极化性: 37.50527 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.72
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4