(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 780571
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: N1(C(=O)c2c(nco2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H18ClN3O4/c1-11-16(25-10-20-11)17(23)21-8-14-15(9-21)26-18(24)22(14)6-5-12-3-2-4-13(19)7-12/h2-4,7,10,14-15H,5-6,8-9H2,1H3/t14-,15+/m0/s1
• InChIKey: ORXKXDROUGEVQL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.522994
• LogD (pH = 7.4): 1.5229942
• Log P: 1.5229942
• 摩尔折射率: 93.5969 cm^3
• 极化性: 35.843414 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0