(1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 549139
• 分子式: C19H24Cl2N4
• 平均质量: 379.32666
• 单一同位素质量: 378.13780215
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24Cl2N4/c1-13-19(23-12-22-13)11-24-7-15-2-4-16(10-24)25(9-15)8-14-3-5-17(20)18(21)6-14/h3,5-6,12,15-16H,2,4,7-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: IZHWIILQASYPQL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3,4-dichlorophenyl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-dichlorobenzyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19095062
• LogD (pH = 7.4): 2.3757417
• Log P: 3.197312
• 摩尔折射率: 104.1182 cm^3
• 极化性: 40.4274 Å^3
• 极化表面积: 35.16 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: 2.72
• LOG S: -3.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4