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

• ChemBase编号: 356765
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Cc1cnccc1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H20ClN3O3/c21-16-5-1-3-14(9-16)6-8-24-17-12-23(13-18(17)27-20(24)26)19(25)10-15-4-2-7-22-11-15/h1-5,7,9,11,17-18H,6,8,10,12-13H2/t17-,18+/m0/s1
• InChIKey: QVFSLLHVBXYXFH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[2-(pyridin-3-yl)acetyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[2-(pyridin-3-yl)acetyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-3-ylacetyl)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): 2.2111905
• LogD (pH = 7.4): 2.2910776
• Log P: 2.2922244
• 摩尔折射率: 100.313 cm^3
• 极化性: 39.14813 Å^3
• 极化表面积: 62.74 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: 2.42
• LOG S: -2.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5