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

• ChemBase编号: 355351
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CCCO)cc1)CCc1ccccc1)CCC2
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C27H30N2O2/c30-18-5-4-9-22-10-12-23(13-11-22)25-19-24-20-28(17-14-21-7-2-1-3-8-21)26(31)27(24)15-6-16-29(25)27/h1-3,7-8,10-13,24-25,30H,5-6,14-20H2/t24-,25-,27-/m0/s1
• InChIKey: PQAUNTDWXAIAMO-KLJDGLGGSA-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-(2-phenylethyl)-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-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(4-hydroxy-1-butyn-1-yl)phenyl]-2-(2-phenylethyl)hexahydro-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): 0.6019679
• LogD (pH = 7.4): 2.2774453
• Log P: 3.6890295
• 摩尔折射率: 121.3737 cm^3
• 极化性: 47.617817 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7