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

• ChemBase编号: 443230
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1ncc(c1)C)Cc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-12-22-24(13-17)11-5-10-23-15-19-8-9-20(16-23)25(21(19)26)14-18-6-3-2-4-7-18/h2-4,6-7,12-13,19-20H,5,8-11,14-16H2,1H3/t19-,20+/m0/s1
• InChIKey: XIFDKEQMBIZCOS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(4-methyl-1H-pyrazol-1-yl)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): -0.5528173
• LogD (pH = 7.4): 1.1514648
• Log P: 2.4752743
• 摩尔折射率: 115.0444 cm^3
• 极化性: 39.948647 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6