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

• ChemBase编号: 674618
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1ncccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C20H27N3O3/c24-18(8-7-17-6-1-2-9-21-17)23-12-16-11-22(10-15-4-3-5-15)13-20(16,14-23)19(25)26/h1-2,6,9,15-16H,3-5,7-8,10-14H2,(H,25,26)/t16-,20-/m1/s1
• InChIKey: OIHXYKFYIMBNKL-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.169084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9444638
• LogD (pH = 7.4): -1.8976125
• Log P: -1.8983186
• 摩尔折射率: 97.2141 cm^3
• 极化性: 38.125874 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.04
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6