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

• ChemBase编号: 435409
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1nc3c(n1C)cccc3)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-24-17-9-5-4-8-16(17)23-21(24)14-25-12-18-20(13-25)29-22(27)26(18)11-15-7-3-6-10-19(15)28-2/h3-10,18,20H,11-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: KYQSVZIVMYJGHW-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(2-methoxybenzyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]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): 2.2832127
• LogD (pH = 7.4): 2.696885
• Log P: 2.7058594
• 摩尔折射率: 108.127 cm^3
• 极化性: 43.37188 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.62
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4