(1S,5R)-6-(1-methyl-1H-pyrazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 631661
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-23-20(11-12-22-23)21(26)25-15-18-9-10-19(25)16-24(14-18)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-12,18-19H,5,8-10,13-16H2,1H3/t18-,19+/m0/s1
• InChIKey: QWXCYRYZUOHJFC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-phenylpropyl)-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): -0.7166151
• LogD (pH = 7.4): 0.86758006
• Log P: 2.494008
• 摩尔折射率: 115.5508 cm^3
• 极化性: 39.74087 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5