(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 841768
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-2-25-14-19(11-23-25)22(27)26-13-16-7-8-20(26)15-24(12-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,11,14,16,20-21H,2,7-10,12-13,15H2,1H3/t16-,20+/m0/s1
• InChIKey: CFZJTALALFFZOD-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.6496865
• LogD (pH = 7.4): 0.9085501
• Log P: 2.585902
• 摩尔折射率: 118.8007 cm^3
• 极化性: 40.77073 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3