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

• ChemBase编号: 672532
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)CC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: CCc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C25H30N2O2/c1-3-18-9-11-19(12-10-18)22-15-21-17-26(16-20-7-4-5-8-23(20)29-2)24(28)25(21)13-6-14-27(22)25/h4-5,7-12,21-22H,3,6,13-17H2,1-2H3/t21-,22-,25-/m0/s1
• InChIKey: LQSPYJANHXSNPP-HWBMXIPRSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-ethylphenyl)-2-(2-methoxybenzyl)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): 1.0825678
• LogD (pH = 7.4): 2.7365766
• Log P: 4.2055316
• 摩尔折射率: 115.5213 cm^3
• 极化性: 45.017483 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3