4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 504864
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H24N6O2/c1-13-18(23-12-22-13)11-26-8-14-6-7-15(10-26)27(9-14)21(29)19-16-4-2-3-5-17(16)20(28)25-24-19/h2-5,12,14-15H,6-11H2,1H3,(H,22,23)(H,25,28)/t14-,15+/m0/s1
• InChIKey: PITSZYDYXKJIDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-phthalazin-1-one
• 别名: 4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5936588
• LogD (pH = 7.4): 0.12984757
• Log P: 0.50961787
• 摩尔折射率: 109.3147 cm^3
• 极化性: 41.02677 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.49
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3