(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[2-(thiophen-3-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 829619
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)Cc1cscc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)Cc1ccsc1
• InChI: InChI=1S/C17H20N2O4S/c20-14(5-12-3-4-24-8-12)18-7-13-15(21)19(6-11-1-2-11)10-17(13,9-18)16(22)23/h3-4,8,11,13H,1-2,5-7,9-10H2,(H,22,23)/t13-,17-/m0/s1
• InChIKey: VWCHKVMKCQVAIG-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.780716 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.604703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5365622
• LogD (pH = 7.4): -2.31273
• Log P: 0.409754
• 摩尔折射率: 87.3718 cm^3

Provided by Chembridge

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.92