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

• ChemBase编号: 661221
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1[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)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-16-21(24-15-23-16)14-27-10-17-7-8-20(13-27)28(11-17)12-19-9-25-26-22(19)18-5-3-2-4-6-18/h2-6,9,15,17,20H,7-8,10-14H2,1H3,(H,23,24)(H,25,26)/t17-,20+/m0/s1
• InChIKey: BQQCHBFTTVDHQW-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0807973
• LogD (pH = 7.4): 1.492285
• Log P: 2.3264823
• 摩尔折射率: 112.9602 cm^3
• 极化性: 44.462776 Å^3
• 极化表面积: 63.84 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: 2
• Log P: 1.66
• LOG S: -2.35
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5