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

• ChemBase编号: 636948
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(n[nH]c3)CCC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-6-19-18(11-22-23-19)21(27)24-13-16-9-10-17(14-24)25(20(16)26)12-15-7-4-3-5-8-15/h3-5,7-8,11,16-17H,2,6,9-10,12-14H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: FKKDIGKVTSQHQO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.460994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3338897
• LogD (pH = 7.4): 2.3340003
• Log P: 2.3340397
• 摩尔折射率: 104.5939 cm^3
• 极化性: 39.499973 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5