(1R,5R)-6-benzyl-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 769418
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-4-27-22(12-21(24-27)17(2)3)23(28)26-15-19-10-11-20(16-26)25(14-19)13-18-8-6-5-7-9-18/h5-9,12,17,19-20H,4,10-11,13-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: SAANOMIYUKZQPC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(1-ethyl-3-isopropyl-1H-pyrazol-5-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): 0.7591148
• LogD (pH = 7.4): 2.529884
• Log P: 3.4924786
• 摩尔折射率: 124.7363 cm^3
• 极化性: 43.419422 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: 2.25
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5