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

• ChemBase编号: 638973
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1cscc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccsc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H24N2O3S/c21-16(14-3-1-2-4-14)20-9-15-8-19(7-13-5-6-24-10-13)11-18(15,12-20)17(22)23/h5-6,10,14-15H,1-4,7-9,11-12H2,(H,22,23)/t15-,18-/m0/s1
• InChIKey: XHNCHTIQGBSIIS-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8989036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88658506
• LogD (pH = 7.4): -0.88408226
• Log P: -0.8804219
• 摩尔折射率: 92.2485 cm^3
• 极化性: 35.858994 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: 2.26
• LOG S: -3.67
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4