ethyl 3-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-6-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 486632
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(c2c(s1)nc(cc2)C)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1C[C@@H]3[C@H](C1)CNC3)ccc(n2)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-25-17(23)15-14(13-5-4-10(2)20-16(13)26-15)21-18(24)22-8-11-6-19-7-12(11)9-22/h4-5,11-12,19H,3,6-9H2,1-2H3,(H,21,24)/t11-,12+
• InChIKey: PCQYZUAVWUJZBI-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]amino}-6-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonylamino]-6-methylthieno[2,3-b]pyridine-2-carboxylate
• 别名: ethyl 3-{[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]amino}-6-methylthieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.66861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4264662
• LogD (pH = 7.4): -1.3067843
• Log P: 1.0913446
• 摩尔折射率: 99.9912 cm^3
• 极化性: 38.322403 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4