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

• ChemBase编号: 383866
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1ncc(C(=O)OC)cc1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccc1OC
• InChI: InChI=1S/C20H21N3O5/c1-26-16-6-4-3-5-14(16)10-23-15-11-22(12-17(15)28-20(23)25)18-8-7-13(9-21-18)19(24)27-2/h3-9,15,17H,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JKKYISJFYTVGPU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 6-[(3aS*,6aR*)-3-(2-methoxybenzyl)-2-oxohexahydro-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): 2.6428707
• LogD (pH = 7.4): 2.6693192
• Log P: 2.669668
• 摩尔折射率: 101.0606 cm^3
• 极化性: 38.649494 Å^3
• 极化表面积: 81.2 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: 2.27
• LOG S: -3.9
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 4