N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 449325
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cn1nc(ccc1=O)C)C(C)C)C
• Canonical SMILES: O=C(Cn1nc(C)ccc1=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-10(2)12-7-18(24(4,22)23)8-13(12)16-14(20)9-19-15(21)6-5-11(3)17-19/h5-6,10,12-13H,7-9H2,1-4H3,(H,16,20)/t12-,13+/m1/s1
• InChIKey: QGCJFEMYIGNVIC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.864847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.278814
• LogD (pH = 7.4): -1.278814
• Log P: -1.278814
• 摩尔折射率: 90.1615 cm^3
• 极化性: 35.220497 Å^3
• 极化表面积: 99.15 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: -1.05
• LOG S: -2.21
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4