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

• ChemBase编号: 578025
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: C1(=O)[C@@]23N([C@H](c4nc5c(c(c4)O)cccc5)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-31-18-7-4-6-17(13-18)27-15-16-12-22(28-11-5-10-25(16,28)24(27)30)21-14-23(29)19-8-2-3-9-20(19)26-21/h2-4,6-9,13-14,16,22H,5,10-12,15H2,1H3,(H,26,29)/t16-,22-,25-/m0/s1
• InChIKey: NFBSEFGNRWPFQS-PMHROOCVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.020458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7258229
• LogD (pH = 7.4): 3.1052377
• Log P: 3.2687774
• 摩尔折射率: 116.4992 cm^3
• 极化性: 46.771698 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.29
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2