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

• ChemBase编号: 526587
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: C1(=O)[C@@]23N([C@H](c4sc(nc4)N(C)C)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnc(s1)N(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4OS/c1-25(2)22-24-13-20(29-22)19-12-17-14-26(21(28)23(17)8-5-9-27(19)23)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,13,17-19H,5,8-12,14H2,1-2H3/t17-,19-,23-/m0/s1
• InChIKey: AZCDYFDLTTXOOP-LTMIRXACSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]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): 0.79389954
• LogD (pH = 7.4): 2.5669587
• Log P: 3.3770556
• 摩尔折射率: 116.0451 cm^3
• 极化性: 44.427227 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.57
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2