(3aS,6aS)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 705808
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@@]12([C@H](CN(C(=O)c3ncoc3CC)C1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-2-15-16(21-12-27-15)17(24)23-9-14-8-22(7-13-4-3-5-20-6-13)10-19(14,11-23)18(25)26/h3-6,12,14H,2,7-11H2,1H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: KUEYJMPQQNAPCJ-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3997862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6460257
• LogD (pH = 7.4): -2.6592662
• Log P: -2.644482
• 摩尔折射率: 97.0662 cm^3
• 极化性: 36.845123 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.23
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5