(3aS,6aS)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-[2-(pyridin-4-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 733568
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1ccncc1)CN(C2)Cc1cn(nc1)C(C)C)C(=O)O
• Canonical SMILES: CC(n1ncc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1ccncc1)C(=O)O)C
• InChI: InChI=1S/C21H27N5O3/c1-15(2)26-10-17(8-23-26)9-24-11-18-12-25(14-21(18,13-24)20(28)29)19(27)7-16-3-5-22-6-4-16/h3-6,8,10,15,18H,7,9,11-14H2,1-2H3,(H,28,29)/t18-,21-/m0/s1
• InChIKey: YJVOAYNUDSOPPO-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-[2-(pyridin-4-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(1-isopropylpyrazol-4-yl)methyl]-5-[2-(pyridin-4-yl)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-ylacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8396478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6236565
• LogD (pH = 7.4): -2.5327053
• Log P: -2.5222628
• 摩尔折射率: 119.1773 cm^3
• 极化性: 41.50399 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.23
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6