(3aR,7aS)-2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 679389
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19N3O2/c21-17(20-9-13-3-1-2-4-14(13)10-20)16-6-5-15(22-16)11-19-8-7-18-12-19/h1-2,5-8,12-14H,3-4,9-11H2/t13-,14+
• InChIKey: CJLWYEOIRAOIIM-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): 0.75422215
• LogD (pH = 7.4): 1.2188071
• Log P: 1.280398
• 摩尔折射率: 84.6629 cm^3
• 极化性: 31.248951 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.53
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3