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

• ChemBase编号: 667616
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1csc(n1)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H23N3O3S/c1-11-18-14(8-24-11)7-19-5-13-6-20(15(21)12-3-2-4-12)10-17(13,9-19)16(22)23/h8,12-13H,2-7,9-10H2,1H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: AMMKTYSCBZLIQP-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6024618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1988525
• LogD (pH = 7.4): -2.3046014
• Log P: -2.1993055
• 摩尔折射率: 89.6686 cm^3
• 极化性: 34.94063 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: 0.9
• LOG S: -2.52
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4