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

• ChemBase编号: 718878
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H24N2O3/c21-18(20-10-14-3-1-2-4-15(14)11-20)16-9-17(23-13-16)12-19-5-7-22-8-6-19/h1-2,9,13-15H,3-8,10-12H2/t14-,15+
• InChIKey: ATQDMCGFRISWHS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[5-(4-morpholinylmethyl)-3-furoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9236153
• LogD (pH = 7.4): 1.2474344
• Log P: 1.2536141
• 摩尔折射率: 89.9385 cm^3
• 极化性: 33.768295 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.28
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3