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

• ChemBase编号: 352091
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(ccs1)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1sccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-15-8-11-27-20(15)19-12-17-14-23(13-16-4-6-18(26-2)7-5-16)21(25)22(17)9-3-10-24(19)22/h4-8,11,17,19H,3,9-10,12-14H2,1-2H3/t17-,19-,22-/m0/s1
• InChIKey: KFEBSIBVXGAWHX-JLMWRMLUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(3-methylthiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(3-methylthiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(3-methyl-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): 0.3650662
• LogD (pH = 7.4): 1.8230834
• Log P: 3.6738443
• 摩尔折射率: 107.8102 cm^3
• 极化性: 41.807274 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: 3.68
• LOG S: -3.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3