2-{2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 554420
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H28N4O3/c1-12-5-16(23)21(18-13(12)2)10-17(24)20-8-14(7-19(3)4)6-15(9-20)11-22/h5,14-15,22H,6-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: RWFUYIDNABMQBR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.209348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4445763
• LogD (pH = 7.4): -3.1563554
• Log P: -1.0604637
• 摩尔折射率: 93.8632 cm^3
• 极化性: 35.657097 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5