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

• ChemBase编号: 408104
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)COC)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COCc1cc(ccc1OC)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H32N2O4/c1-30-17-20-13-19(8-9-24(20)32-3)23-14-21-16-27(15-18-6-4-7-22(12-18)31-2)25(29)26(21)10-5-11-28(23)26/h4,6-9,12-13,21,23H,5,10-11,14-17H2,1-3H3/t21-,23-,26-/m0/s1
• InChIKey: CKFRZRLVRXZORF-KJOQGJGQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-[(3-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-methoxy-3-(methoxymethyl)phenyl]-2-[(3-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-methoxybenzyl)-5-[4-methoxy-3-(methoxymethyl)phenyl]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): 0.23397309
• LogD (pH = 7.4): 2.0048096
• Log P: 2.965647
• 摩尔折射率: 123.9094 cm^3
• 极化性: 48.283897 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.08
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4