(5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydro-1H-inden-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 396912
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1cc2c(OCCO2)cc1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)OCCO2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28N2O3/c29-25-26-8-3-9-28(26)22(19-6-7-23-24(14-19)31-11-10-30-23)15-20(26)16-27(25)21-12-17-4-1-2-5-18(17)13-21/h1-2,4-7,14,20-22H,3,8-13,15-16H2/t20-,22-,26-/m0/s1
• InChIKey: JYPREKXWWWNWDH-YBXDKENTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydro-1H-inden-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydro-1H-inden-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dihydro-1H-inden-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6485745
• LogD (pH = 7.4): 2.4225597
• Log P: 3.306662
• 摩尔折射率: 118.1081 cm^3
• 极化性: 46.141357 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2