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

• ChemBase编号: 447529
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1ncc(C(=O)OC)cc1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-16-6-3-14(4-7-16)9-10-24-17-12-23(13-18(17)29-21(24)26)19-8-5-15(11-22-19)20(25)28-2/h3-8,11,17-18H,9-10,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: YOYXOLJXNFUDGI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 6-{(3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-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): 2.9315317
• LogD (pH = 7.4): 2.9579804
• Log P: 2.958329
• 摩尔折射率: 105.8156 cm^3
• 极化性: 40.48402 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 5