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

• ChemBase编号: 788014
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1scc(c1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C15H21N3O3S/c1-17(2)4-10-3-11(22-7-10)5-18-6-12-13(19)16-8-15(12,9-18)14(20)21/h3,7,12H,4-6,8-9H2,1-2H3,(H,16,19)(H,20,21)/t12-,15+/m0/s1
• InChIKey: RBKXQUMEFVXOPG-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.451495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.130734
• LogD (pH = 7.4): -3.3568242
• Log P: -2.7230597
• 摩尔折射率: 84.4794 cm^3
• 极化性: 32.607346 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.39
• LOG S: -2.54
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5