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

• ChemBase编号: 511485
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(ccs1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-13-7-8-25-18(13)12-20-10-15-17(11-20)24-19(22)21(15)9-14-5-3-4-6-16(14)23-2/h3-8,15,17H,9-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LWZNPQVWKSGIRI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-[(3-methylthiophen-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-[(3-methylthiophen-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(2-methoxybenzyl)-5-[(3-methyl-2-thienyl)methyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7134159
• LogD (pH = 7.4): 3.2777023
• Log P: 3.5490615
• 摩尔折射率: 96.9239 cm^3
• 极化性: 37.718464 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5