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

• ChemBase编号: 593498
• 分子式: C26H27N3OS
• 平均质量: 429.57708
• 单一同位素质量: 429.1874835
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(cs1)c1ccccc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H27N3OS/c30-25-26-13-7-14-29(26)23(24-27-22(18-31-24)20-10-5-2-6-11-20)16-21(26)17-28(25)15-12-19-8-3-1-4-9-19/h1-6,8-11,18,21,23H,7,12-17H2/t21-,23-,26-/m0/s1
• InChIKey: VLKYVNFERXFLTH-KJOQGJGQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-phenyl-1,3-thiazol-2-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-phenyl-1,3-thiazol-2-yl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-phenylethyl)-5-(4-phenyl-1,3-thiazol-2-yl)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): 2.4176025
• LogD (pH = 7.4): 4.126495
• Log P: 4.6110983
• 摩尔折射率: 123.5456 cm^3
• 极化性: 49.47664 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: 4.5
• LOG S: -5.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5