N-{[(2S,4S)-4-fluoro-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide

• ChemBase编号: 660586
• 分子式: C16H25FN4O3
• 平均质量: 340.3931032
• 单一同位素质量: 340.1910689
• SMILES: N1(C(=O)C2=NNC(=O)CC2)[C@@H](C[C@@H](C1)F)CNC(=O)CC(C)(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)C1=NNC(=O)CC1)CNC(=O)CC(C)(C)C
• InChI: InChI=1S/C16H25FN4O3/c1-16(2,3)7-14(23)18-8-11-6-10(17)9-21(11)15(24)12-4-5-13(22)20-19-12/h10-11H,4-9H2,1-3H3,(H,18,23)(H,20,22)/t10-,11-/m0/s1
• InChIKey: QVVJATGEQFJHEB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)pyrrolidin-2-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]pyrrolidin-2-yl}methyl)-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 11.642072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14069584
• LogD (pH = 7.4): 0.14067426
• Log P: 0.1406963
• 摩尔折射率: 85.2601 cm^3
• 极化性: 32.927246 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.39
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5