(3aR,6aR)-2-(2-methoxyethyl)-5-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 724425
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: [C@]12([C@@H](CN(C1)Cc1nc(cs1)C(C)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1scc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3S/c1-12(2)14-9-24-15(18-14)8-20-7-13-6-19(4-5-23-3)10-17(13,11-20)16(21)22/h9,12-13H,4-8,10-11H2,1-3H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: FWAQVERWBDPOBD-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.751993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5714686
• LogD (pH = 7.4): -1.5558603
• Log P: -1.5189384
• 摩尔折射率: 93.6421 cm^3
• 极化性: 36.6418 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.96
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7