(3aS,6aS)-2-(3-methoxypropanoyl)-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 645146
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-22-4-2-14(19)18-8-13-7-17(6-12-3-5-23-9-12)10-16(13,11-18)15(20)21/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: VQLOKLXZRASIJY-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(3-methoxypropanoyl)-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(3-methoxypropanoyl)-5-(thiophen-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-methoxypropanoyl)-5-(3-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.796383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.491919
• LogD (pH = 7.4): -2.4912493
• Log P: -2.4872787
• 摩尔折射率: 86.8001 cm^3
• 极化性: 33.641308 Å^3
• 极化表面积: 70.08 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: 0.78
• LOG S: -2.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6