(1S,5R)-6-propyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 782712
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)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)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-2-11-23-16-9-8-15(19(23)25)13-22(14-16)20(26)17-6-3-4-7-18(17)24-12-5-10-21-24/h3-7,10,12,15-16H,2,8-9,11,13-14H2,1H3/t15-,16+/m0/s1
• InChIKey: NAOAIAGECPIXHH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[2-(pyrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[2-(1H-pyrazol-1-yl)benzoyl]-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): 1.9940002
• LogD (pH = 7.4): 1.9940561
• Log P: 1.9940568
• 摩尔折射率: 100.1088 cm^3
• 极化性: 38.408817 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4