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

• ChemBase编号: 794214
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: C1(=O)[C@@]23N([C@H](c4cc(sc4)C(=O)C)C[C@H]2CN1C1Cc2c(C1)cccc2)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1csc(c1)C(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N2O2S/c1-15(27)22-11-18(14-29-22)21-12-19-13-25(23(28)24(19)7-4-8-26(21)24)20-9-16-5-2-3-6-17(16)10-20/h2-3,5-6,11,14,19-21H,4,7-10,12-13H2,1H3/t19-,21-,24-/m0/s1
• InChIKey: NVNZIPQYMSXDKE-PTLVVNQVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.909998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.469195
• LogD (pH = 7.4): 3.0118268
• Log P: 3.2640584
• 摩尔折射率: 114.4434 cm^3
• 极化性: 44.236507 Å^3
• 极化表面积: 40.62 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: 3.07
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3