(1S,5R)-3-(3-phenylpropyl)-6-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 341409
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C)C
• InChI: InChI=1S/C23H32N4O/c1-17-22(18(2)25(3)24-17)23(28)27-15-20-11-12-21(27)16-26(14-20)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,20-21H,7,10-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: CQXCKFNHSZPDBJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-phenylpropyl)-6-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-[(1,3,5-trimethyl-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): -0.30502594
• LogD (pH = 7.4): 1.280322
• Log P: 2.9049385
• 摩尔折射率: 125.4145 cm^3
• 极化性: 43.265316 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: 2.94
• LOG S: -4.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5