(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 366610
• 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)Cc1sccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C18H24N2O3S/c21-16(7-15-5-2-6-24-15)20-10-14-9-19(8-13-3-1-4-13)11-18(14,12-20)17(22)23/h2,5-6,13-14H,1,3-4,7-12H2,(H,22,23)/t14-,18-/m1/s1
• InChIKey: DAZPEQGFGPALRO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(thiophen-2-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(thiophen-2-yl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-(2-thienylacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8802946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0927457
• LogD (pH = 7.4): -1.0847353
• Log P: -1.0846444
• 摩尔折射率: 92.0837 cm^3
• 极化性: 35.861717 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5