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

• ChemBase编号: 724421
• 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)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H28N4OS/c1-15-7-4-5-8-16(15)13-25-14-17-11-18(19-12-23-21(28-19)24(2)3)26-10-6-9-22(17,26)20(25)27/h4-5,7-8,12,17-18H,6,9-11,13-14H2,1-3H3/t17-,18-,22-/m0/s1
• InChIKey: XWUBRHPPTLGECL-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-methylphenyl)methyl]-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-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-(2-methylbenzyl)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): 0.9523123
• LogD (pH = 7.4): 2.723718
• Log P: 3.5021603
• 摩尔折射率: 113.3515 cm^3
• 极化性: 43.237682 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3