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

• ChemBase编号: 709841
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc(ccc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H25N3O4/c1-14-5-4-6-16(22-14)11-23-12-17-20(13-23)28-21(25)24(17)10-15-7-8-18(26-2)19(9-15)27-3/h4-9,17,20H,10-13H2,1-3H3/t17-,20+/m0/s1
• InChIKey: SVRSPWXEUPFOFW-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4292109
• LogD (pH = 7.4): 1.9473217
• Log P: 1.960257
• 摩尔折射率: 103.3684 cm^3
• 极化性: 40.69242 Å^3
• 极化表面积: 64.13 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: 2.19
• LOG S: -1.84
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4