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

• ChemBase编号: 507622
• 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)COC)CCC3
• Canonical SMILES: COCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-28-16-18-13-17(9-10-22(18)29-2)21-14-19-15-25(20-7-4-3-5-8-20)23(27)24(19)11-6-12-26(21)24/h3-5,7-10,13,19,21H,6,11-12,14-16H2,1-2H3/t19-,21-,24-/m0/s1
• InChIKey: BGDHEWKZFIHUPC-PTLVVNQVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-methoxy-3-(methoxymethyl)phenyl]-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): 0.4199254
• LogD (pH = 7.4): 2.19406
• Log P: 3.0568035
• 摩尔折射率: 112.6112 cm^3
• 极化性: 43.916767 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: 3.91
• LOG S: -3.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3