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

• ChemBase编号: 356702
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1cc(c(cc1)OC)OCC)CCC3
• Canonical SMILES: CCOc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-3-29-22-14-17(10-11-21(22)28-2)20-15-18-16-25(19-8-5-4-6-9-19)23(27)24(18)12-7-13-26(20)24/h4-6,8-11,14,18,20H,3,7,12-13,15-16H2,1-2H3/t18-,20-,24-/m0/s1
• InChIKey: RKBQSFOVBVHUDH-WXVUKLJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8730433
• LogD (pH = 7.4): 2.6412714
• Log P: 3.3801634
• 摩尔折射率: 112.2559 cm^3
• 极化性: 43.907883 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.69
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2