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

• ChemBase编号: 841089
• 分子式: C25H28N2O3S
• 平均质量: 436.56642
• 单一同位素质量: 436.18206377
• SMILES: N1(C(=O)[C@@]23N([C@H](c4sc(C#CC(O)(C)C)cc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H28N2O3S/c1-24(2,29)13-11-18-9-10-22(31-18)20-15-17-16-26(19-7-4-5-8-21(19)30-3)23(28)25(17)12-6-14-27(20)25/h4-5,7-10,17,20,29H,6,12,14-16H2,1-3H3/t17-,20-,25-/m0/s1
• InChIKey: IZZCKYJFFKIABF-SZUKKWSHSA-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.187812
• LogD (pH = 7.4): 2.9488952
• Log P: 3.6299934
• 摩尔折射率: 119.2229 cm^3
• 极化性: 46.9325 Å^3
• 极化表面积: 53.01 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: 3.39
• LOG S: -6.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4