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

• ChemBase编号: 376080
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CN(C2)Cc1nc(sc1)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-14-20-17(11-25-14)10-22-9-16-8-21(7-15-5-3-2-4-6-15)12-19(16,13-22)18(23)24/h2-6,11,16H,7-10,12-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: JCOQKABPUWMVEK-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-benzyl-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: 3.006067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9827608
• LogD (pH = 7.4): -1.0199299
• Log P: -0.987
• 摩尔折射率: 98.0098 cm^3
• 极化性: 38.137966 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5