2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 401184
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)25-16-9-20(8-15(16)22)17(23)10-21-18(24)14-7-5-4-6-13(14)12(3)19-21/h4-7,11,15-16,22H,8-10H2,1-3H3/t15-,16-/m0/s1
• InChIKey: XZVGUJMFTRDHRB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(3S*,4S*)-3-hydroxy-4-isopropoxy-1-pyrrolidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 13.763938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16141763
• LogD (pH = 7.4): 0.16141745
• Log P: 0.16141765
• 摩尔折射率: 92.4678 cm^3
• 极化性: 35.24484 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.63
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4