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

• ChemBase编号: 446708
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(C[C@H]2[C@@]31N([C@@H](C2)/C=C/c1occc1)CCC3)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccco1
• InChI: InChI=1S/C22H24N2O3/c1-26-20-6-2-5-17(14-20)23-15-16-13-18(8-9-19-7-3-12-27-19)24-11-4-10-22(16,24)21(23)25/h2-3,5-9,12,14,16,18H,4,10-11,13,15H2,1H3/b9-8+/t16-,18+,22-/m0/s1
• InChIKey: SBPVRSLIPSYRER-DRUPYDGHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.726704
• LogD (pH = 7.4): 2.4141266
• Log P: 2.8511891
• 摩尔折射率: 103.7536 cm^3
• 极化性: 39.93172 Å^3
• 极化表面积: 45.92 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: 3.93
• LOG S: -3.5
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3