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

• ChemBase编号: 475986
• 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]1c1cscc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-25-18-5-3-15(4-6-18)12-22-13-17-11-19(16-7-10-26-14-16)23-9-2-8-21(17,23)20(22)24/h3-7,10,14,17,19H,2,8-9,11-13H2,1H3/t17-,19-,21-/m0/s1
• InChIKey: FAZCAGAFDDJTDL-CUWPLCDZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(thiophen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(thiophen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(3-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): 0.046170745
• LogD (pH = 7.4): 1.7682358
• Log P: 3.0279834
• 摩尔折射率: 102.9849 cm^3
• 极化性: 40.04723 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: -2.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3