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

• ChemBase编号: 768995
• 分子式: C28H30N2O2
• 平均质量: 426.55
• 单一同位素质量: 426.23072821
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1ccc(C#CCCO)cc1)CCC3
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H30N2O2/c31-15-4-3-6-20-9-11-21(12-10-20)26-18-24-19-29(27(32)28(24)13-5-14-30(26)28)25-16-22-7-1-2-8-23(22)17-25/h1-2,7-12,24-26,31H,4-5,13-19H2/t24-,26-,28-/m0/s1
• InChIKey: POPUTSBEDBAAFD-MPYJOUPCSA-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-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-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-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-[4-(4-hydroxy-1-butyn-1-yl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.68

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7403379
• LogD (pH = 7.4): 2.43548
• Log P: 3.788685
• 摩尔折射率: 124.3535 cm^3
• 极化性: 48.72513 Å^3
• 极化表面积: 43.78 Å^2