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

• ChemBase编号: 580411
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(ncc(c1)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H28N6/c1-17-22(24-16-23-17)15-26-10-18-7-8-21(14-26)27(11-18)12-19-9-25-28(13-19)20-5-3-2-4-6-20/h2-6,9,13,16,18,21H,7-8,10-12,14-15H2,1H3,(H,23,24)/t18-,21+/m0/s1
• InChIKey: DLZYEBCLBQAGIZ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-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-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(1-phenyl-1H-pyrazol-4-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): -1.3382773
• LogD (pH = 7.4): 1.2394253
• Log P: 2.0750413
• 摩尔折射率: 112.8703 cm^3
• 极化性: 43.76609 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: 1.55
• LOG S: -2.26
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5