(1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 662349
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C21H31N5/c1-21(2,3)20-9-18(23-24-20)14-26-13-17-6-7-19(26)15-25(12-17)11-16-5-4-8-22-10-16/h4-5,8-10,17,19H,6-7,11-15H2,1-3H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: NTZIPOVACJYXEG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.914933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09020401
• LogD (pH = 7.4): 1.8090326
• Log P: 2.6893623
• 摩尔折射率: 106.6365 cm^3
• 极化性: 41.29706 Å^3
• 极化表面积: 48.05 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: 1.86
• LOG S: -1.06
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5