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

• ChemBase编号: 325226
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-23-20(8-9-22-23)21(26)25-13-15-6-7-18(25)14-24(12-15)19-10-16-4-2-3-5-17(16)11-19/h2-5,8-9,15,18-19H,6-7,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: BRYNQTGIWZWZSF-MAUKXSAKSA-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-methyl-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-(2-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-methyl-1H-pyrazol-5-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): -1.0923176
• LogD (pH = 7.4): 0.4593762
• Log P: 2.149095
• 摩尔折射率: 113.9296 cm^3
• 极化性: 38.930447 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2