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

• ChemBase编号: 337332
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CCCO)cc1)C)CCC2
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C20H24N2O2/c1-21-14-17-13-18(22-11-4-10-20(17,22)19(21)24)16-8-6-15(7-9-16)5-2-3-12-23/h6-9,17-18,23H,3-4,10-14H2,1H3/t17-,18-,20-/m0/s1
• InChIKey: JUQPOZPELUUCSG-BJLQDIEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.467185
• LogD (pH = 7.4): 0.17320798
• Log P: 1.6758951
• 摩尔折射率: 92.0061 cm^3
• 极化性: 36.16568 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4