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

• ChemBase编号: 671747
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1nccc1C)CN(C2)Cc1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1C)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-5-3-4-6-17(15)9-23-10-18-11-24(14-21(18,13-23)20(27)28)19(26)12-25-16(2)7-8-22-25/h3-8,18H,9-14H2,1-2H3,(H,27,28)/t18-,21-/m0/s1
• InChIKey: YUXIXYLCYZTACA-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3888876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5195373
• LogD (pH = 7.4): -1.5183861
• Log P: -1.5174179
• 摩尔折射率: 117.1347 cm^3
• 极化性: 40.474796 Å^3
• 极化表面积: 78.67 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: 2.1
• LOG S: -3.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5