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

• ChemBase编号: 694585
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(ccc1)C)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-7-5-9-18(13-17)21-14-20-16-25(15-19-8-3-4-10-22(19)28-2)23(27)24(20)11-6-12-26(21)24/h3-5,7-10,13,20-21H,6,11-12,14-16H2,1-2H3/t20-,21-,24-/m0/s1
• InChIKey: WZWFKEMSITVLOF-HFMPRLQTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-(3-methylphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methoxyphenyl)methyl]-5-(3-methylphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methoxybenzyl)-5-(3-methylphenyl)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): 0.57676095
• LogD (pH = 7.4): 2.1850948
• Log P: 3.760963
• 摩尔折射率: 110.9203 cm^3
• 极化性: 43.173878 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: 4.08
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3