(5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(4-ethynylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 517744
• 分子式: C26H26N2O
• 平均质量: 382.49744
• 单一同位素质量: 382.20451346
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1Cc2c(C1)cccc2)c1ccc(C#C)cc1)CCC3
• Canonical SMILES: C#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H26N2O/c1-2-18-8-10-19(11-9-18)24-16-22-17-27(25(29)26(22)12-5-13-28(24)26)23-14-20-6-3-4-7-21(20)15-23/h1,3-4,6-11,22-24H,5,12-17H2/t22-,24-,26-/m0/s1
• InChIKey: YEFLLSJXELNSMP-GVUKDKGQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(4-ethynylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-(4-ethynylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-(4-ethynylphenyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.88822055
• LogD (pH = 7.4): 2.579664
• Log P: 3.9443648
• 摩尔折射率: 112.323 cm^3
• 极化性: 44.43897 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3