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

• ChemBase编号: 743872
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cn(nc1)c1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O/c1-2-8-24-19-7-6-16(20(24)26)13-23(14-19)11-15-10-22-25(12-15)18-5-3-4-17(21)9-18/h3-5,9-10,12,16,19H,2,6-8,11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: SIUXNNGZRHXGHB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-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): 0.9267735
• LogD (pH = 7.4): 2.6660285
• Log P: 3.2415059
• 摩尔折射率: 104.5845 cm^3
• 极化性: 40.799168 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: 3.13
• LOG S: -4.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5