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

• ChemBase编号: 855465
• 分子式: C20H19ClN2O4
• 平均质量: 386.82886
• 单一同位素质量: 386.10333478
• SMILES: N1(C(=O)c2c(O)cccc2)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)c1ccccc1O
• InChI: InChI=1S/C20H19ClN2O4/c21-14-5-3-4-13(10-14)8-9-23-16-11-22(12-18(16)27-20(23)26)19(25)15-6-1-2-7-17(15)24/h1-7,10,16,18,24H,8-9,11-12H2/t16-,18+/m0/s1
• InChIKey: ASRLWHKQWHHUSQ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.172964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8752515
• LogD (pH = 7.4): 3.8090005
• Log P: 3.876166
• 摩尔折射率: 100.3994 cm^3
• 极化性: 38.61458 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4