(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-ethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 634228
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-2-18-11-21(24-23-18)22(27)26-13-15-7-8-19(26)14-25(12-15)20-9-16-5-3-4-6-17(16)10-20/h3-6,11,15,19-20H,2,7-10,12-14H2,1H3,(H,23,24)/t15-,19+/m0/s1
• InChIKey: YAVGBVBVCQTQOA-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38523778
• LogD (pH = 7.4): 1.1636223
• Log P: 2.4446435
• 摩尔折射率: 107.932 cm^3
• 极化性: 40.7727 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.82
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3