(3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 419589
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1cn(nc1)C)CN(C2)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C21H26N4O4/c1-23-9-16(8-22-23)5-6-19(27)25-12-17-11-24(13-21(17,14-25)20(28)29)10-15-3-2-4-18(26)7-15/h2-4,7-9,17,26H,5-6,10-14H2,1H3,(H,28,29)/t17-,21-/m0/s1
• InChIKey: IZHWIVUKEHXOPW-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-hydroxyphenyl)methyl]-5-[3-(1-methylpyrazol-4-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3-hydroxybenzyl)-5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0651078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9294453
• LogD (pH = 7.4): -1.9459188
• Log P: -1.9290208
• 摩尔折射率: 118.7487 cm^3
• 极化性: 41.176533 Å^3
• 极化表面积: 98.9 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: 2
• Log P: 0.52
• LOG S: -1.97
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 6