(5S,9aS,9bS)-5-[2-(2-phenylethynyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 821471
• 分子式: C29H27N3O
• 平均质量: 433.54418
• 单一同位素质量: 433.2154125
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(C#Cc3ccccc3)cccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C29H27N3O/c33-28-29-15-7-17-32(29)27(18-25(29)21-31(28)20-23-10-6-16-30-19-23)26-12-5-4-11-24(26)14-13-22-8-2-1-3-9-22/h1-6,8-12,16,19,25,27H,7,15,17-18,20-21H2/t25-,27-,29-/m0/s1
• InChIKey: BVZMDKSFUGHPNM-RWPDHJIBSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[2-(2-phenylethynyl)phenyl]-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[2-(2-phenylethynyl)phenyl]-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(phenylethynyl)phenyl]-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.41653
• LogD (pH = 7.4): 3.2139695
• Log P: 4.3086095
• 摩尔折射率: 125.0956 cm^3
• 极化性: 50.176296 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5