(1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 368214
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: N1([C@H]2CN(Cc3n[nH]c(c3)C(C)(C)C)C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)(C)C
• InChI: InChI=1S/C21H31N5/c1-21(2,3)20-10-18(23-24-20)13-25-11-16-7-8-19(15-25)26(12-16)14-17-6-4-5-9-22-17/h4-6,9-10,16,19H,7-8,11-15H2,1-3H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: PZFIJXFMHNFOOH-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.91505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36346442
• LogD (pH = 7.4): 2.2220693
• Log P: 2.7708342
• 摩尔折射率: 106.1143 cm^3
• 极化性: 41.297916 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