4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 423362
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H17N3O4/c1-15(22)6-7-18(8-11(15)19)14(21)12-9-4-2-3-5-10(9)13(20)17-16-12/h2-5,11,19,22H,6-8H2,1H3,(H,17,20)/t11-,15+/m0/s1
• InChIKey: ZNEWTUPSWZXIIK-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.808551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6566226
• LogD (pH = 7.4): -0.6567709
• Log P: -0.6566207
• 摩尔折射率: 78.8664 cm^3
• 极化性: 29.680225 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.09
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 1