(5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 348075
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OCC)CO)CCc1ccccc1)CCC2
• Canonical SMILES: CCOc1ccc(cc1CO)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-2-31-24-10-9-20(15-21(24)18-29)23-16-22-17-27(14-11-19-7-4-3-5-8-19)25(30)26(22)12-6-13-28(23)26/h3-5,7-10,15,22-23,29H,2,6,11-14,16-18H2,1H3/t22-,23-,26-/m0/s1
• InChIKey: YZFCUVBLUGGTEZ-FXSPECFOSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.67046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3390867
• LogD (pH = 7.4): 2.1047091
• Log P: 3.125661
• 摩尔折射率: 122.1986 cm^3
• 极化性: 47.54134 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5