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

• ChemBase编号: 464179
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccsc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H22N2O3S/c20-15(13-2-1-3-13)19-8-14-7-18(6-12-4-5-23-9-12)10-17(14,11-19)16(21)22/h4-5,9,13-14H,1-3,6-8,10-11H2,(H,21,22)/t14-,17-/m0/s1
• InChIKey: XSQMFRAQELMJJE-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8492084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3307903
• LogD (pH = 7.4): -1.3292289
• Log P: -1.3255508
• 摩尔折射率: 87.6475 cm^3
• 极化性: 34.026295 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4