(3aS,6aR)-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 639907
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC1CCCCC1)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H27N3O4/c1-26-17-10-6-5-7-14(17)11-23-16-12-22(13-18(16)27-20(23)25)19(24)21-15-8-3-2-4-9-15/h5-7,10,15-16,18H,2-4,8-9,11-13H2,1H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: KWIGMSQGCZFHGD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-N-cyclohexyl-3-(2-methoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3145807
• LogD (pH = 7.4): 2.314581
• Log P: 2.314581
• 摩尔折射率: 99.239 cm^3
• 极化性: 38.87858 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3