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

• ChemBase编号: 838773
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)C1(CC1)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C18H21ClN2O3/c1-18(6-7-18)16(22)20-10-14-15(11-20)24-17(23)21(14)8-5-12-3-2-4-13(19)9-12/h2-4,9,14-15H,5-8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NOTKKDWABQEVHF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.011367
• LogD (pH = 7.4): 3.0113676
• Log P: 3.0113676
• 摩尔折射率: 89.6482 cm^3
• 极化性: 35.261013 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4