2-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 370828
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: Cc1ccc(=O)n(n1)CC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-4-7-15(21)20(17-11)10-16(22)19-8-13(12-5-6-12)14(9-19)18(2)3/h4,7,12-14H,5-6,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: KDCOSMVDRZHMAZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59705
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4742122
• LogD (pH = 7.4): -1.9135964
• Log P: -0.24079692
• 摩尔折射率: 85.3838 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4