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

• ChemBase编号: 593057
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)Cc1sc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N6O2S/c26-17(27)19-11-24(10-14-2-3-16(28-14)15-4-7-22-23-15)8-13(19)9-25(12-19)18-20-5-1-6-21-18/h1-7,13H,8-12H2,(H,22,23)(H,26,27)/t13-,19-/m1/s1
• InChIKey: OPKKXPOFCLIEKN-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6474571
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.67039526
• LogD (pH = 7.4): -0.66982913
• Log P: -0.6668217
• 摩尔折射率: 106.5047 cm^3
• 极化性: 41.02999 Å^3
• 极化表面积: 98.24 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.1
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5