(5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 332747
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(OCCO3)cc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H28N2O4/c1-29-21-6-3-2-5-18(21)15-26-16-19-14-20(27-10-4-9-25(19,27)24(26)28)17-7-8-22-23(13-17)31-12-11-30-22/h2-3,5-8,13,19-20H,4,9-12,14-16H2,1H3/t19-,20-,25-/m0/s1
• InChIKey: BWVUMYPAUXFFRE-RLSLOFABSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Log P: 2.760674
• 摩尔折射率: 116.8365 cm^3
• 极化性: 45.70641 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22431763
• LogD (pH = 7.4): 1.994867

Provided by Chembridge

• Log P: 3.51
• LOG S: -3.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0