3-(4,5-dimethyl-1H-pyrazol-3-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: 701304
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)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)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-13-14(2)23-24-18(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: MHVHZPRRTNGANR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-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: 14.046706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7762554
• LogD (pH = 7.4): 0.04805771
• Log P: 0.66163504
• 摩尔折射率: 106.9446 cm^3
• 极化性: 40.37328 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