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

• ChemBase编号: 443510
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1nc2n(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C20H22N6O2/c1-14-3-4-17-23-16(11-25(17)7-14)10-24-8-15-9-26(19-21-5-2-6-22-19)13-20(15,12-24)18(27)28/h2-7,11,15H,8-10,12-13H2,1H3,(H,27,28)/t15-,20-/m1/s1
• InChIKey: KLSBLFGYPNZKMH-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4306808
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.509875
• LogD (pH = 7.4): -1.5473982
• Log P: -1.4967079
• 摩尔折射率: 105.7765 cm^3
• 极化性: 39.32666 Å^3
• 极化表面积: 86.86 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: 2.02
• LOG S: -5.75
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4