2-{2-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 792121
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1[C@@H]2C[C@H](C[C@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N3O3/c27-18-12-16-10-11-17(13-18)26(16)21(28)14-25-23(29)20-9-5-4-8-19(20)22(24-25)15-6-2-1-3-7-15/h1-9,16-18,27H,10-14H2/t16-,17+,18+
• InChIKey: UEYVSFRTLAWOFK-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• 别名: 2-{2-[(1R*,5S*)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.010128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9221997
• LogD (pH = 7.4): 1.9221997
• Log P: 1.9221997
• 摩尔折射率: 109.3716 cm^3
• 极化性: 41.516087 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -4.55
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3