(1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 775561
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)c1c(C)cccc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-16-4-2-3-5-21(16)26-13-18(10-23-26)11-24-14-19-8-9-20(15-24)25(22(19)27)12-17-6-7-17/h2-5,10,13,17,19-20H,6-9,11-12,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: YLOVNHMFNGVDDP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[1-(2-methylphenyl)-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): 0.89161605
• LogD (pH = 7.4): 2.590633
• Log P: 3.0521295
• 摩尔折射率: 107.4903 cm^3
• 极化性: 41.822266 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: 2.83
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5