1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 761300
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCn2nccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C22H28N4O/c27-22(8-11-25-10-3-9-23-25)26-15-17-6-7-20(26)16-24(14-17)21-12-18-4-1-2-5-19(18)13-21/h1-5,9-10,17,20-21H,6-8,11-16H2/t17-,20+/m0/s1
• InChIKey: OQEXUCGBAPUYQK-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.051646
• LogD (pH = 7.4): 0.35182235
• Log P: 2.2865071
• 摩尔折射率: 117.5799 cm^3
• 极化性: 41.064415 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4