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

• ChemBase编号: 331683
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1C1=Cc3c(OC1)ccc(c3)OC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1OC
• InChI: InChI=1S/C27H30N2O4/c1-31-22-8-9-25-19(13-22)12-20(17-33-25)23-14-21-16-28(15-18-6-3-4-7-24(18)32-2)26(30)27(21)10-5-11-29(23)27/h3-4,6-9,12-13,21,23H,5,10-11,14-17H2,1-2H3/t21-,23-,27-/m0/s1
• InChIKey: RPKSLXVSPWDYKH-MYIHVTGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49571756
• LogD (pH = 7.4): 2.265628
• Log P: 3.0232818
• 摩尔折射率: 126.9195 cm^3
• 极化性: 49.2223 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.54
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3