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

• ChemBase编号: 356385
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C#C)cc1)C)CCC2
• Canonical SMILES: C#Cc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C18H20N2O/c1-3-13-5-7-14(8-6-13)16-11-15-12-19(2)17(21)18(15)9-4-10-20(16)18/h1,5-8,15-16H,4,9-12H2,2H3/t15-,16-,18-/m0/s1
• InChIKey: LTZNHARGOMEHGH-BQFCYCMXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-ethynylphenyl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-ethynylphenyl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-ethynylphenyl)-2-methylhexahydro-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): -1.3189323
• LogD (pH = 7.4): 0.31611213
• Log P: 1.8315749
• 摩尔折射率: 79.9756 cm^3
• 极化性: 31.868677 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2