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

• ChemBase编号: 516575
• 分子式: C17H24N2O6
• 平均质量: 352.38226
• 单一同位素质量: 352.1634365
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C(CO)CO)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCC(N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccc(c(c1)OC)OC)CO
• InChI: InChI=1S/C17H24N2O6/c1-23-14-4-3-11(5-15(14)24-2)6-19-13-7-18(12(9-20)10-21)8-16(13)25-17(19)22/h3-5,12-13,16,20-21H,6-10H2,1-2H3/t13-,16+/m0/s1
• InChIKey: IFOPCOIKQWZKNM-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.331159
• LogD (pH = 7.4): -0.16371575
• Log P: -0.07982265
• 摩尔折射率: 89.0982 cm^3
• 极化性: 35.231636 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.87
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 7