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

• ChemBase编号: 537959
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)C1CCN(CC1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-21-8-6-16(7-9-21)22-12-17-18(13-22)25-19(24)23(17)10-5-14-3-2-4-15(20)11-14/h2-4,11,16-18H,5-10,12-13H2,1H3/t17-,18+/m0/s1
• InChIKey: BIBTYNDEPPOZBA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(1-methylpiperidin-4-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-methylpiperidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(1-methyl-4-piperidinyl)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): -2.2533543
• LogD (pH = 7.4): 0.39161754
• Log P: 2.4754689
• 摩尔折射率: 98.9279 cm^3
• 极化性: 38.904583 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4