2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 341846
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=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)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-2-9-23-16-8-7-15(19(23)26)11-22(12-16)18(25)13-24-20(27)17-6-4-3-5-14(17)10-21-24/h3-6,10,15-16H,2,7-9,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RXWTWGUWYLTECX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.592537
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9689576
• LogD (pH = 7.4): 0.9689579
• Log P: 0.9689579
• 摩尔折射率: 101.5917 cm^3
• 极化性: 38.081863 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4