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

• ChemBase编号: 853001
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-4-26-17(3)21(16(2)23-26)15-24-12-18-10-11-20(24)14-25(13-18)22(27)19-8-6-5-7-9-19/h5-9,18,20H,4,10-15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: MPDKEQPDUNABJI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-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-benzoyl-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-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): 0.08527196
• LogD (pH = 7.4): 1.8467941
• Log P: 2.5285165
• 摩尔折射率: 120.8071 cm^3
• 极化性: 41.487885 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: 2.03
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4