(3aR,7aS)-N-(dimethyl-1,2-oxazol-4-yl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 396471
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(NC(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)c(onc1C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Nc1c(C)onc1C
• InChI: InChI=1S/C15H21N3O2/c1-9-4-5-12-7-18(8-13(12)6-9)15(19)16-14-10(2)17-20-11(14)3/h4,12-13H,5-8H2,1-3H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: DYZOAHVYYUNHRY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(dimethyl-1,2-oxazol-4-yl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(dimethyl-1,2-oxazol-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(3,5-dimethyl-4-isoxazolyl)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.714753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4628174
• LogD (pH = 7.4): 1.4626338
• Log P: 1.4628339
• 摩尔折射率: 79.8569 cm^3
• 极化性: 28.908407 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.91
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 1