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

• ChemBase编号: 329910
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)N(C)C)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)N(C)C
• InChI: InChI=1S/C22H28N4OS/c1-24(2)21-23-14-19(28-21)18-13-17-15-25(12-9-16-7-4-3-5-8-16)20(27)22(17)10-6-11-26(18)22/h3-5,7-8,14,17-18H,6,9-13,15H2,1-2H3/t17-,18-,22-/m0/s1
• InChIKey: HRCJIHSLBGJSES-SPEDKVCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70460874
• LogD (pH = 7.4): 2.477231
• Log P: 3.2774
• 摩尔折射率: 113.0653 cm^3
• 极化性: 43.316433 Å^3
• 极化表面积: 39.68 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: 3.16
• LOG S: -3.86
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4