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

• ChemBase编号: 760963
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)18-8-19(23-22-18)20(26)25-12-16-5-6-17(25)13-24(11-16)10-15-4-3-7-21-9-15/h3-4,7-9,14,16-17H,5-6,10-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ALLDLAJCWAQNML-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.723856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56201285
• LogD (pH = 7.4): 1.1837181
• Log P: 1.6880661
• 摩尔折射率: 102.6148 cm^3
• 极化性: 38.91419 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.37
• LOG S: -0.79
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4