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

• ChemBase编号: 755723
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1oc(cc1)CC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: CCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-3-18-9-10-21(28-18)19-13-17-15-24(14-16-7-4-5-8-20(16)27-2)22(26)23(17)11-6-12-25(19)23/h4-5,7-10,17,19H,3,6,11-15H2,1-2H3/t17-,19-,23-/m0/s1
• InChIKey: ROJGESBSECHSBR-LTMIRXACSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-ethylfuran-2-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-ethylfuran-2-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-ethyl-2-furyl)-2-(2-methoxybenzyl)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): 0.32251617
• LogD (pH = 7.4): 2.0948596
• Log P: 3.029872
• 摩尔折射率: 107.9437 cm^3
• 极化性: 41.868458 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.49
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3