(3aR,7aS)-5-methyl-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 772175
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)c(noc1C)c1ccccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-13-8-9-16-11-22(12-17(16)10-13)20(23)18-14(2)24-21-19(18)15-6-4-3-5-7-15/h3-8,16-17H,9-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: JHIWXANLQYCVLK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3110137
• LogD (pH = 7.4): 3.311015
• Log P: 3.311015
• 摩尔折射率: 95.5683 cm^3
• 极化性: 36.749565 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.57
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2