N-[(3R,4S)-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 577607
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C15H24N4O4S/c1-4-5-12-8-18(9-13(12)17-24(3,22)23)15(21)10-19-14(20)7-6-11(2)16-19/h6-7,12-13,17H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: ZFYLXEFKESYLSP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(3-methyl-6-oxo-1(6H)-pyridazinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.5354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1212679
• LogD (pH = 7.4): -1.1215459
• Log P: -1.1212643
• 摩尔折射率: 90.2139 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.37
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5