3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,4-dichlorophenol

• ChemBase编号: 357505
• 分子式: C21H24Cl2N2O
• 平均质量: 391.33406
• 单一同位素质量: 390.12656876
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cl)O
• InChI: InChI=1S/C21H24Cl2N2O/c22-19-8-9-20(26)21(23)18(19)14-24-10-16-6-7-17(13-24)25(12-16)11-15-4-2-1-3-5-15/h1-5,8-9,16-17,26H,6-7,10-14H2/t16-,17+/m0/s1
• InChIKey: LRPDDEKWXPHPCP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,4-dichlorophenol
• IUPAC传统名: 3-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,4-dichlorophenol
• 别名: 3-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,4-dichlorophenol

理论计算性质

JChem

• Acid pKa: 7.291205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3538723
• LogD (pH = 7.4): 3.951554
• Log P: 3.984478
• 摩尔折射率: 108.6753 cm^3
• 极化性: 42.441246 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.18
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4