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

• ChemBase编号: 716655
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@@]12([C@H](CN(C(=O)c3sc(cc3)COC)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-10-15-6-7-16(26-15)17(22)21-9-13-8-20(14-4-2-3-5-14)11-19(13,12-21)18(23)24/h6-7,13-14H,2-5,8-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
• InChIKey: SIUYBHUAKPAIQH-DJJJIMSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.451354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.930145
• LogD (pH = 7.4): -0.92703784
• Log P: -0.9270628
• 摩尔折射率: 99.2537 cm^3
• 极化性: 38.22768 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.86
• LOG S: -3.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5