2-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 789117
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4/c1-11-13-4-2-3-5-14(13)17(24)20(18-11)9-16(23)19-7-6-12(10-21)15(22)8-19/h2-5,12,15,21-22H,6-10H2,1H3/t12-,15-/m1/s1
• InChIKey: NMKXWHGNDITWMF-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 14.405493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0775836
• LogD (pH = 7.4): -1.0775836
• Log P: -1.0775836
• 摩尔折射率: 88.3982 cm^3
• 极化性: 33.343464 Å^3
• 极化表面积: 93.44 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: -1.26
• LOG S: -1.85
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3