(5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 445992
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1occc1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-15-5-7-19(26-15)14-22-13-16-12-17(6-8-18-4-2-11-25-18)23-10-3-9-21(16,23)20(22)24/h2,4-8,11,16-17H,3,9-10,12-14H2,1H3/b8-6+/t16-,17+,21-/m0/s1
• InChIKey: HEXSCSXCIBDJMG-HHCKMMLTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[(E)-2-(furan-2-yl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(2-furyl)vinyl]-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2858982
• LogD (pH = 7.4): 1.9464316
• Log P: 2.3351831
• 摩尔折射率: 99.666 cm^3
• 极化性: 37.900726 Å^3
• 极化表面积: 49.83 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.31
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 4