2-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 793988
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H26N4O4/c1-13-2-3-16(23)21(18-13)11-17(24)20-9-14(15(10-20)12-22)8-19-4-6-25-7-5-19/h2-3,14-15,22H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: XXZMYOQQODFIOP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.201556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.772259
• LogD (pH = 7.4): -2.3126452
• Log P: -2.1190834
• 摩尔折射率: 93.9796 cm^3
• 极化性: 35.663094 Å^3
• 极化表面积: 85.68 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: 6
• 质子供体: 1
• Log P: -2.79
• LOG S: -0.68
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5