6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 668263
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-16(2)6-10-7-18(8-11(10)9-19)14(21)12-4-5-13(20)17(3)15-12/h4-5,10-11,19H,6-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: FYRDALLITGPKLV-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7124147
• LogD (pH = 7.4): -3.2296758
• Log P: -1.418972
• 摩尔折射率: 80.6154 cm^3
• 极化性: 30.155624 Å^3
• 极化表面积: 76.45 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: -2.88
• LOG S: -0.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4