(3aR,6aR)-2-acetyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 525356
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(c2ncccn2)ccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cccn1c1ncccn1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-13(24)22-9-14-8-21(11-18(14,12-22)16(25)26)10-15-4-2-7-23(15)17-19-5-3-6-20-17/h2-7,14H,8-12H2,1H3,(H,25,26)/t14-,18-/m1/s1
• InChIKey: DSSHZGGJQUCOOP-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0855336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.695438
• LogD (pH = 7.4): -2.7074585
• Log P: -2.694867
• 摩尔折射率: 104.7817 cm^3
• 极化性: 36.10663 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.91
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4