(3aS,6aR)-5-cycloheptyl-3-[(3,4-dimethoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 450254
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CCCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-25-18-10-9-15(11-19(18)26-2)12-23-17-13-22(14-20(17)27-21(23)24)16-7-5-3-4-6-8-16/h9-11,16-17,20H,3-8,12-14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: WCWNSSJOPOTHIQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-cycloheptyl-3-[(3,4-dimethoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-cycloheptyl-3-[(3,4-dimethoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-cycloheptyl-3-(3,4-dimethoxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14096002
• LogD (pH = 7.4): 1.5327382
• Log P: 3.4844534
• 摩尔折射率: 102.4586 cm^3
• 极化性: 40.550434 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.85
• LOG S: -2.27
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3