(3aS,6aS)-2-(dimethylcarbamoyl)-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 767523
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1sc(cc1)C)C2)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4S/c1-10-4-5-12(24-10)13(20)18-6-11-7-19(15(23)17(2)3)9-16(11,8-18)14(21)22/h4-5,11H,6-9H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: FGSGOWDSBOJDGR-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5038924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60903966
• LogD (pH = 7.4): -2.3782847
• Log P: 0.4275485
• 摩尔折射率: 89.2869 cm^3
• 极化性: 33.56544 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2