(3aR,6aR)-2-cyclopentyl-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 635631
• 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)c1sccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C17H22N2O3S/c20-15(14-6-3-7-23-14)19-9-12-8-18(13-4-1-2-5-13)10-17(12,11-19)16(21)22/h3,6-7,12-13H,1-2,4-5,8-11H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: FEWOHXFFTFMWJI-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-(thiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-(2-thienylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5976474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.939629
• LogD (pH = 7.4): -0.93526214
• Log P: -0.93531203
• 摩尔折射率: 87.9025 cm^3
• 极化性: 33.837288 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3