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

• ChemBase编号: 313496
• 分子式: C25H27ClN2O3
• 平均质量: 438.94648
• 单一同位素质量: 438.17102041
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1cc(c(cc1)O)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(/C=C/[C@@H]2C[C@@H]3[C@]4(N2CCC4)C(=O)N(C3)Cc2cccc(c2)Cl)ccc1O
• InChI: InChI=1S/C25H27ClN2O3/c1-31-23-13-17(7-9-22(23)29)6-8-21-14-19-16-27(15-18-4-2-5-20(26)12-18)24(30)25(19)10-3-11-28(21)25/h2,4-9,12-13,19,21,29H,3,10-11,14-16H2,1H3/b8-6+/t19-,21+,25-/m0/s1
• InChIKey: HKRMMUABYFIYMS-VDWXUZIHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(3-chlorophenyl)methyl]-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(3-chlorobenzyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.99734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4619607
• LogD (pH = 7.4): 3.2336695
• Log P: 4.0412564
• 摩尔折射率: 122.9834 cm^3
• 极化性: 47.38389 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.1
• LOG S: -4.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4