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

• ChemBase编号: 528750
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sccc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccs1
• InChI: InChI=1S/C21H24N2O2S/c1-25-17-7-5-15(6-8-17)13-22-14-16-12-18(19-4-2-11-26-19)23-10-3-9-21(16,23)20(22)24/h2,4-8,11,16,18H,3,9-10,12-14H2,1H3/t16-,18-,21-/m0/s1
• InChIKey: GHXCBPNSQJVFLS-MDKPJZGXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(thiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(thiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(2-thienyl)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): 0.023568893
• LogD (pH = 7.4): 1.6683086
• Log P: 3.1604228
• 摩尔折射率: 102.769 cm^3
• 极化性: 40.050148 Å^3
• 极化表面积: 32.78 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: 3.23
• LOG S: -2.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3