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

• ChemBase编号: 824778
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1ccc(C#CCCO)cc1)CCC3
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C25H26N2O2/c28-16-5-4-7-19-10-12-20(13-11-19)23-17-21-18-26(22-8-2-1-3-9-22)24(29)25(21)14-6-15-27(23)25/h1-3,8-13,21,23,28H,5-6,14-18H2/t21-,23-,25-/m0/s1
• InChIKey: LMHZRPBNMRLGKW-RSEQLOHWSA-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-phenyl-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-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(4-hydroxy-1-butyn-1-yl)phenyl]-2-phenylhexahydro-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): 0.40269086
• LogD (pH = 7.4): 2.1404972
• Log P: 3.3338535
• 摩尔折射率: 111.7837 cm^3
• 极化性: 43.916832 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5