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

• ChemBase编号: 605816
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: [C@]12([C@@H](CN(C1)Cc1sc(nc1C)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3S/c1-11-14(23-12(2)17-11)8-19-7-13-6-18(4-5-22-3)9-16(13,10-19)15(20)21/h13H,4-10H2,1-3H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: KWWNTURJMBVWMC-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.136653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6328235
• LogD (pH = 7.4): -2.9633512
• Log P: -2.602038
• 摩尔折射率: 89.3385 cm^3
• 极化性: 34.729664 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.4
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6