4-methyl-2-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 528526
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-14-4-2-3-5-15(14)18(25)21(20-11)10-17(24)22-12-6-7-13(22)9-19-16(23)8-12/h2-5,12-13H,6-10H2,1H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: FQPLOTZYLHITPW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.888949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3373609
• LogD (pH = 7.4): -0.33736098
• Log P: -0.33736086
• 摩尔折射率: 91.0085 cm^3
• 极化性: 34.414467 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.99
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2