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

• ChemBase编号: 409781
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC1CCCCC1)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H29N3O5/c1-27-17-9-8-14(10-18(17)28-2)11-24-16-12-23(13-19(16)29-21(24)26)20(25)22-15-6-4-3-5-7-15/h8-10,15-16,19H,3-7,11-13H2,1-2H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: GRTRTZQUHMPXBG-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1569095
• LogD (pH = 7.4): 2.1569097
• Log P: 2.1569097
• 摩尔折射率: 105.7022 cm^3
• 极化性: 41.42007 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.05
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3