(1S,5R)-6-(cyclobutylmethyl)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 701376
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(nc3)C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H28N4O/c1-13-16(8-19-20(13)2)11-21-10-15-6-7-17(12-21)22(18(15)23)9-14-4-3-5-14/h8,14-15,17H,3-7,9-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HKQFUJYBYYGFGU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6634722
• LogD (pH = 7.4): 1.0439543
• Log P: 1.5248797
• 摩尔折射率: 102.7415 cm^3
• 极化性: 35.145523 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: 1.45
• LOG S: -2.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4