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

• ChemBase编号: 723588
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-12(2)16-6-17(23-22-16)19(26)25-8-14-4-5-15(25)9-24(7-14)10-18-13(3)20-11-21-18/h6,11-12,14-15H,4-5,7-10H2,1-3H3,(H,20,21)(H,22,23)/t14-,15+/m0/s1
• InChIKey: PBCVIBFWXCULTG-LSDHHAIUSA-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-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.721279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2769692
• LogD (pH = 7.4): 0.49215284
• Log P: 0.94489574
• 摩尔折射率: 102.1955 cm^3
• 极化性: 38.403427 Å^3
• 极化表面积: 80.91 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: 2
• Log P: -0.05
• LOG S: -3.07
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4