1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 626138
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H25N3O/c1-3-16-18-7-9-19(16)8-6-17(21)20-11-14-5-4-13(2)10-15(14)12-20/h4,7,9,14-15H,3,5-6,8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SGERDPSNMHZPMG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3aR*,7aS*)-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-methyl-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): 0.7060971
• LogD (pH = 7.4): 1.5031122
• Log P: 1.7000521
• 摩尔折射率: 84.6593 cm^3
• 极化性: 32.353798 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4