(3aS,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 743010
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1scc(c1)CN(C)C)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-4-20-11-17(16(22)23)10-19(8-14(17)15(20)21)7-13-5-12(9-24-13)6-18(2)3/h5,9,14H,4,6-8,10-11H2,1-3H3,(H,22,23)/t14-,17-/m0/s1
• InChIKey: ZOJRLXNLTYDJGC-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5948346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5510006
• LogD (pH = 7.4): -2.7758791
• Log P: -2.1427045
• 摩尔折射率: 94.1247 cm^3
• 极化性: 36.27166 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6