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

• ChemBase编号: 457224
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H28N6/c1-17-22(25-15-24-17)14-26-10-19-4-7-21(13-26)28(12-19)11-18-2-5-20(6-3-18)27-9-8-23-16-27/h2-3,5-6,8-9,15-16,19,21H,4,7,10-14H2,1H3,(H,24,25)/t19-,21+/m0/s1
• InChIKey: OSNHSUADYZKUPR-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(imidazol-1-yl)phenyl]methyl}-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-imidazol-1-yl)benzyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2920082
• LogD (pH = 7.4): 0.78019744
• Log P: 1.7523872
• 摩尔折射率: 122.457 cm^3
• 极化性: 43.77437 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.14
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5