3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 719235
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C20H30N6O/c1-13-18(14(2)24-23-13)6-7-20(27)26-9-16-4-5-17(26)10-25(8-16)11-19-15(3)21-12-22-19/h12,16-17H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t16-,17+/m0/s1
• InChIKey: GZSIHDPBAYJVIK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0354104
• LogD (pH = 7.4): -0.20794977
• Log P: 0.4056679
• 摩尔折射率: 106.9187 cm^3
• 极化性: 40.37031 Å^3
• 极化表面积: 80.91 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: 1.23
• LOG S: -2.95
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5