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

• ChemBase编号: 795200
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-3-11-24-13-16-9-10-18(24)15-25(14-16)21(26)19-12-20(23(2)22-19)17-7-5-4-6-8-17/h4-8,12,16,18H,3,9-11,13-15H2,1-2H3/t16-,18-/m1/s1
• InChIKey: OHYNRSVALHTHCL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-methyl-5-phenylpyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-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): -0.071347766
• LogD (pH = 7.4): 1.6362077
• Log P: 2.9487112
• 摩尔折射率: 115.619 cm^3
• 极化性: 41.186466 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: 1.86
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4