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

• ChemBase编号: 383519
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(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(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H28N2O3S/c1-16-5-6-18(29-16)15-25-14-17-13-20(26-12-4-10-24(17,26)22(25)27)21-8-7-19(30-21)9-11-23(2,3)28/h5-8,17,20,28H,4,10,12-15H2,1-3H3/t17-,20-,24-/m0/s1
• InChIKey: GBMPIIZVYTUAAL-REIDKSKDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]-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: 13.649349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5622447
• LogD (pH = 7.4): 2.3337884
• Log P: 3.1139874
• 摩尔折射率: 115.1353 cm^3
• 极化性: 44.906647 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: 2.5
• LOG S: -5.47
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5