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

• ChemBase编号: 694194
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccn1C
• InChI: InChI=1S/C17H26N6/c1-13-16(20-12-19-13)10-22-7-14-3-4-15(9-22)23(8-14)11-17-18-5-6-21(17)2/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: NEAZJUFCYXFEPJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-imidazol-2-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: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3452592
• LogD (pH = 7.4): -0.5271914
• Log P: 0.1675952
• 摩尔折射率: 91.6871 cm^3
• 极化性: 35.24194 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.91
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4