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

• ChemBase编号: 694994
• 分子式: C18H23ClN2O2S2
• 平均质量: 398.97042
• 单一同位素质量: 398.08894767
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C1CSCCSC1
• InChI: InChI=1S/C18H23ClN2O2S2/c19-14-3-1-2-13(8-14)4-5-21-16-9-20(10-17(16)23-18(21)22)15-11-24-6-7-25-12-15/h1-3,8,15-17H,4-7,9-12H2/t16-,17+/m0/s1
• InChIKey: MTHXGIROOIJOTJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1,4-dithiepan-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1,4-dithiepan-6-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(1,4-dithiepan-6-yl)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): 0.6338093
• LogD (pH = 7.4): 2.4014397
• Log P: 3.4022722
• 摩尔折射率: 105.8362 cm^3
• 极化性: 41.66937 Å^3
• 极化表面积: 32.78 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: 3.91
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4