(1R,5R)-6-benzyl-3-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 521331
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-11-26-16-21(17(2)23-26)22(27)25-14-19-9-10-20(15-25)24(13-19)12-18-7-5-4-6-8-18/h4-8,16,19-20H,3,9-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: WTKDJNNSGLZXEL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-methyl-1-propylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methyl-1-propyl-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): 0.12517883
• LogD (pH = 7.4): 1.8964653
• Log P: 2.8514776
• 摩尔折射率: 120.1814 cm^3
• 极化性: 41.575394 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: 2.52
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5