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

• ChemBase编号: 589896
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)CN(C)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O3/c1-19(2)11-16(22)20-9-14-15(10-20)24-17(23)21(14)7-6-12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: BTYXSIIONLZYTD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[2-(dimethylamino)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-(dimethylamino)acetyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[(dimethylamino)acetyl]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): -0.4232244
• LogD (pH = 7.4): 1.2136527
• Log P: 1.5670556
• 摩尔折射率: 91.177 cm^3
• 极化性: 35.674477 Å^3
• 极化表面积: 53.09 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: 2.19
• LOG S: -3.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5