(1S,5R)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 382440
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(n(nc1)C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H28N4/c1-4-7-20-10-14-5-6-16(20)12-19(9-14)11-15-8-17-18(3)13(15)2/h8,14,16H,4-7,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: IVPPOYVBWGUIJD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-propyl-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): -1.9190142
• LogD (pH = 7.4): 0.16687177
• Log P: 1.8386
• 摩尔折射率: 95.7979 cm^3
• 极化性: 32.517258 Å^3
• 极化表面积: 24.3 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: 1.56
• LOG S: -1.54
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4