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

• ChemBase编号: 697190
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(OCc3ccccc3)cc1)OC)C)CCC2
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C24H28N2O3/c1-25-15-19-14-20(26-12-6-11-24(19,26)23(25)27)18-9-10-21(22(13-18)28-2)29-16-17-7-4-3-5-8-17/h3-5,7-10,13,19-20H,6,11-12,14-16H2,1-2H3/t19-,20-,24-/m0/s1
• InChIKey: XMRPTVOKOXCRHK-SKPFHBQLSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(benzyloxy)-3-methoxyphenyl]-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(benzyloxy)-3-methoxyphenyl]-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(benzyloxy)-3-methoxyphenyl]-2-methylhexahydro-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): 0.40951777
• LogD (pH = 7.4): 2.1829894
• Log P: 3.0898702
• 摩尔折射率: 112.3423 cm^3
• 极化性: 43.91575 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: 3.38
• LOG S: -2.98
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4