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

• ChemBase编号: 560679
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H32N4O/c1-4-24-15(3)19(14(2)21-24)13-22-10-16-8-9-18(22)12-23(11-16)20(25)17-6-5-7-17/h16-18H,4-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: XLPOYNQRUFFPJQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.6006907
• LogD (pH = 7.4): 1.1671433
• Log P: 1.898707
• 摩尔折射率: 112.1368 cm^3
• 极化性: 38.747345 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: 2.24
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4