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

• ChemBase编号: 685098
• 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(c1ncc(C(=O)OC)cc1)C2)CCc1ncccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C19H20N4O4/c1-26-18(24)13-5-6-17(21-10-13)22-11-15-16(12-22)27-19(25)23(15)9-7-14-4-2-3-8-20-14/h2-6,8,10,15-16H,7,9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: USQWPVVAIHQNPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3aS,6aR)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3aS,6aR)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 6-{(3aS*,6aR*)-2-oxo-3-[2-(2-pyridinyl)ethyl]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): 1.8573854
• LogD (pH = 7.4): 1.9272183
• Log P: 1.9281512
• 摩尔折射率: 96.6177 cm^3
• 极化性: 37.076145 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: 1.21
• LOG S: -3.91
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5