(1S,5R)-3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 372101
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-10-23-16-9-8-14(19(23)26)12-22(13-16)20(27)17-11-18(25)24(21-17)15-6-4-3-5-7-15/h3-7,11,14,16,21H,2,8-10,12-13H2,1H3/t14-,16+/m0/s1
• InChIKey: KRKNCEROQOSTHU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 5.0112605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44229442
• LogD (pH = 7.4): -0.21767546
• Log P: 0.9798412
• 摩尔折射率: 112.0541 cm^3
• 极化性: 38.454582 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4