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

• ChemBase编号: 609908
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(s1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-11-4-5-13(23-11)8-18-6-12-7-19(15(22)17(2)3)10-16(12,9-18)14(20)21/h4-5,12H,6-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: MJAFDOBXDCHEDX-LRDDRELGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9619286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6677927
• LogD (pH = 7.4): -1.6600668
• Log P: -1.6587881
• 摩尔折射率: 88.9578 cm^3
• 极化性: 33.990154 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3