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

• ChemBase编号: 458632
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ncccc1C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ncccc1C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-4-3-8-22-17(14)11-23-12-18-19(13-23)26-20(25)24(18)9-7-15-5-2-6-16(21)10-15/h2-6,8,10,18-19H,7,9,11-13H2,1H3/t18-,19+/m0/s1
• InChIKey: HDBVWDYHQGZONC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[(3-methylpyridin-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[(3-methylpyridin-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[(3-methylpyridin-2-yl)methyl]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): 2.8861134
• LogD (pH = 7.4): 3.5309215
• Log P: 3.5503566
• 摩尔折射率: 100.4515 cm^3
• 极化性: 39.356167 Å^3
• 极化表面积: 45.67 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: 3.07
• LOG S: -2.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5