(3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 666827
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(CCC(O)(C)C)cc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)10-9-16-5-7-17(8-6-16)13-21-14-18(19(23)15-21)22-11-3-4-12-22/h5-8,18-19,23-24H,3-4,9-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: GKOAHFYLJMGNOG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.158555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2685636
• LogD (pH = 7.4): 0.20124921
• Log P: 2.2600236
• 摩尔折射率: 99.0534 cm^3
• 极化性: 38.872795 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.3
• LOG S: -1.73
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6