(1S,5R)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 789207
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cn(nc2)Cc2ccccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-10-25-19-9-8-17(21(25)27)13-23(15-19)20(26)18-11-22-24(14-18)12-16-6-4-3-5-7-16/h3-7,11,14,17,19H,2,8-10,12-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: MLONCZHWZQKHFQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzylpyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-6-propyl-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): 2.0605595
• LogD (pH = 7.4): 2.0605714
• Log P: 2.0605714
• 摩尔折射率: 115.2631 cm^3
• 极化性: 39.50056 Å^3
• 极化表面积: 58.44 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: 1.19
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5