(5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 674614
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CC(O)(C)C)cc1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H30N2O3/c1-18-5-10-22(31-18)17-27-16-21-15-23(28-14-4-12-26(21,28)24(27)29)20-8-6-19(7-9-20)11-13-25(2,3)30/h5-10,21,23,30H,4,12,14-17H2,1-3H3/t21-,23-,26-/m0/s1
• InChIKey: TTZQMSOBACIBBO-KJOQGJGQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.715967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29472882
• LogD (pH = 7.4): 2.0617826
• Log P: 3.0686667
• 摩尔折射率: 118.4613 cm^3
• 极化性: 46.22841 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.86
• LOG S: -5.42
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5