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

• ChemBase编号: 459887
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)C(C)C
• InChI: InChI=1S/C21H32N6O/c1-5-27-20(8-18(24-27)14(2)3)21(28)26-10-16-6-7-17(26)11-25(9-16)12-19-15(4)22-13-23-19/h8,13-14,16-17H,5-7,9-12H2,1-4H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: LNXLXHGZJAAQCV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-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: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78992146
• LogD (pH = 7.4): 0.9789464
• Log P: 1.4253798
• 摩尔折射率: 122.1601 cm^3
• 极化性: 42.00108 Å^3
• 极化表面积: 70.05 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: 0.33
• LOG S: -3.6
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5