(1S,9S)-11-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 723977
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-7-3-6-18-16-8-14(11-24(18)19)10-23(12-16)20(27)13-25-21(28)17-5-2-1-4-15(17)9-22-25/h1-7,9,14,16H,8,10-13H2/t14-,16-/m0/s1
• InChIKey: JAOXGWGHOPJTJT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-(1-oxophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-[(1-oxo-2(1H)-phthalazinyl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 15.605817
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24498264
• LogD (pH = 7.4): 0.24498267
• Log P: 0.24498269
• 摩尔折射率: 107.0093 cm^3
• 极化性: 38.705685 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -1.38
• LOG S: -2.08
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 2