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

• ChemBase编号: 842324
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#CCCO)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C27H30N2O3/c1-32-25-9-3-2-8-22(25)18-28-19-23-17-24(29-15-6-14-27(23,29)26(28)31)21-12-10-20(11-13-21)7-4-5-16-30/h2-3,8-13,23-24,30H,5-6,14-19H2,1H3/t23-,24-,27-/m0/s1
• InChIKey: QEZKFYADGKOEFE-DPZBCOQUSA-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-methoxyphenyl)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-[(2-methoxyphenyl)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-(2-methoxybenzyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2688966
• LogD (pH = 7.4): 1.993701
• Log P: 3.242697
• 摩尔折射率: 123.0819 cm^3
• 极化性: 48.278133 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6