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

• ChemBase编号: 545462
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3c(ccc1OC)cccc3)C)CCC2
• Canonical SMILES: COc1ccc2c(c1[C@@H]1C[C@@H]3[C@]4(N1CCC4)C(=O)N(C3)C)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-22-13-15-12-17(23-11-5-10-21(15,23)20(22)24)19-16-7-4-3-6-14(16)8-9-18(19)25-2/h3-4,6-9,15,17H,5,10-13H2,1-2H3/t15-,17-,21-/m0/s1
• InChIKey: QHBCKVOHGMKIIN-WJPUGNRLSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2-methoxynaphthalen-1-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2-methoxynaphthalen-1-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2-methoxy-1-naphthyl)-2-methylhexahydro-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): -0.67941135
• LogD (pH = 7.4): 0.92215025
• Log P: 2.512545
• 摩尔折射率: 97.7167 cm^3
• 极化性: 39.334053 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1