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

• ChemBase编号: 849301
• 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(c(cc1)OC)cccc3)C)CCC2
• Canonical SMILES: COc1ccc(c2c1cccc2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C21H24N2O2/c1-22-13-14-12-18(23-11-5-10-21(14,23)20(22)24)16-8-9-19(25-2)17-7-4-3-6-15(16)17/h3-4,6-9,14,18H,5,10-13H2,1-2H3/t14-,18-,21-/m0/s1
• InChIKey: HVFKUPJNUBDNJP-XQAUZQBESA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-methoxynaphthalen-1-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-methoxynaphthalen-1-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-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): -0.78557426
• LogD (pH = 7.4): 0.68987644
• Log P: 2.512545
• 摩尔折射率: 97.7167 cm^3
• 极化性: 39.33768 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: -2.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1