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

• ChemBase编号: 740516
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: N1(C(=O)[C@@]23N([C@@H](C[C@H]2C1)c1ccc(C#CCCO)cc1)CCC3)c1c(OC)cccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1OC
• InChI: InChI=1S/C26H28N2O3/c1-31-24-9-3-2-8-22(24)27-18-21-17-23(28-15-6-14-26(21,28)25(27)30)20-12-10-19(11-13-20)7-4-5-16-29/h2-3,8-13,21,23,29H,5-6,14-18H2,1H3/t21-,23-,26-/m0/s1
• InChIKey: MTXMTEMCIIOMOZ-KJOQGJGQSA-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)-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)-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-methoxyphenyl)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): 0.5203588
• LogD (pH = 7.4): 2.2943757
• Log P: 3.1761823
• 摩尔折射率: 118.2469 cm^3
• 极化性: 46.426857 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5