ethyl 2-[(3aS,6aR)-2-oxo-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate

• ChemBase编号: 689849
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(C(=O)OCC)cccn1)C2)Cc1ncccc1
• Canonical SMILES: CCOC(=O)c1cccnc1N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O4/c1-2-26-18(24)14-7-5-9-21-17(14)22-11-15-16(12-22)27-19(25)23(15)10-13-6-3-4-8-20-13/h3-9,15-16H,2,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: WAYUKADAPDZEIL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3aS,6aR)-2-oxo-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[(3aS,6aR)-2-oxo-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[(3aS*,6aR*)-2-oxo-3-(2-pyridinylmethyl)hexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.974942
• LogD (pH = 7.4): 2.0469735
• Log P: 2.0479465
• 摩尔折射率: 96.6669 cm^3
• 极化性: 37.07676 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.75
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4