(1S,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 359022
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H32N6/c1-3-4-5-20-21-8-17(24-20)11-26-10-16-6-7-18(26)12-25(9-16)13-19-15(2)22-14-23-19/h8,14,16,18H,3-7,9-13H2,1-2H3,(H,21,24)(H,22,23)/t16-,18+/m0/s1
• InChIKey: ZQLQXTUFYDLWBR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-butyl-1H-imidazol-4-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.218252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3317351
• LogD (pH = 7.4): 0.8821768
• Log P: 1.6649625
• 摩尔折射率: 105.2108 cm^3
• 极化性: 40.77191 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.35
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7