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

• ChemBase编号: 745021
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1c(nc2n1cccn2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-24-10-16-11-25(14-21(16,13-24)19(27)28)12-17-18(15-6-3-2-4-7-15)23-20-22-8-5-9-26(17)20/h2-9,16H,10-14H2,1H3,(H,27,28)/t16-,21-/m0/s1
• InChIKey: UBDUWYGRJIGWQC-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6372428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9688716
• LogD (pH = 7.4): -2.2589674
• Log P: -1.8114198
• 摩尔折射率: 107.6436 cm^3
• 极化性: 42.03602 Å^3
• 极化表面积: 73.97 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: 1.69
• LOG S: -5.46
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4