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

• ChemBase编号: 497323
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)[C@@]23N([C@H](c4oc(cc4)CO)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: OCc1ccc(o1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-14-19-6-7-21(28-19)20-12-17-13-24(22(27)23(17)8-3-9-25(20)23)18-10-15-4-1-2-5-16(15)11-18/h1-2,4-7,17-18,20,26H,3,8-14H2/t17-,20-,23-/m0/s1
• InChIKey: VISJJOHMMWKCEL-NYDSKATKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6037183
• LogD (pH = 7.4): 1.1701446
• Log P: 2.0064275
• 摩尔折射率: 106.235 cm^3
• 极化性: 41.15618 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 1.99
• LOG S: -3.82
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3