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

• ChemBase编号: 862624
• 分子式: C19H21ClN2O4S
• 平均质量: 408.89904
• 单一同位素质量: 408.09105584
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)Cl)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H21ClN2O4S/c1-24-15-5-3-12(7-16(15)25-2)8-22-14-10-21(11-17(14)26-19(22)23)9-13-4-6-18(20)27-13/h3-7,14,17H,8-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: MQFYWDHTWIBNFV-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.66
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.9794955
• LogD (pH = 7.4): 3.628417
• Log P: 3.6480095
• 摩尔折射率: 102.3106 cm^3
• 极化性: 40.467964 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4