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

• ChemBase编号: 584959
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(C#N)ccc(n1)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H19ClN4O2/c1-13-5-6-15(10-22)19(23-13)24-11-17-18(12-24)27-20(26)25(17)8-7-14-3-2-4-16(21)9-14/h2-6,9,17-18H,7-8,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: PXYJPNQNANEYTA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-{(3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.700509
• LogD (pH = 7.4): 3.7039897
• Log P: 3.7040343
• 摩尔折射率: 102.445 cm^3
• 极化性: 38.98906 Å^3
• 极化表面积: 69.46 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: 3.1
• LOG S: -4.9
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4