(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 524438
• 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)C1CCC1)CN(C2)CCc1nc(ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(n1)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-14-4-2-7-17(21-14)8-9-22-10-16-11-23(18(24)15-5-3-6-15)13-20(16,12-22)19(25)26/h2,4,7,15-16H,3,5-6,8-13H2,1H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: VZKSNLWHQLNMDH-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(6-methylpyridin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(6-methylpyridin-2-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[2-(6-methylpyridin-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1612248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9101547
• LogD (pH = 7.4): -1.8806498
• Log P: -1.8782064
• 摩尔折射率: 97.1535 cm^3
• 极化性: 37.976578 Å^3
• 极化表面积: 73.74 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: 1.45
• LOG S: -1.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5