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

• ChemBase编号: 676380
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(cc1)OCCO)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: OCCOc1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c25-20-4-1-3-17(13-20)15-26-16-19-14-22(27-10-2-9-24(19,27)23(26)29)18-5-7-21(8-6-18)30-12-11-28/h1,3-8,13,19,22,28H,2,9-12,14-16H2/t19-,22-,24-/m0/s1
• InChIKey: XTHCBUOGHGRMGF-APTRMMRNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25053558
• LogD (pH = 7.4): 1.993649
• Log P: 3.1614842
• 摩尔折射率: 116.9762 cm^3
• 极化性: 45.724747 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6