(2S)-2-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide

• ChemBase编号: 555496
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@H](c2ccccc2)N)CC1)C
• Canonical SMILES: O=C([C@H](c1ccccc1)N)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O2/c1-23-17(25)11-16(13-22-23)24-9-7-14(8-10-24)12-21-19(26)18(20)15-5-3-2-4-6-15/h2-6,11,13-14,18H,7-10,12,20H2,1H3,(H,21,26)/t18-/m0/s1
• InChIKey: YVFAFSNFKFBAPR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide
• IUPAC传统名: (2S)-2-amino-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-phenylacetamide
• 别名: (2S)-2-amino-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.29286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.071657
• LogD (pH = 7.4): -0.39675975
• Log P: 0.105251126
• 摩尔折射率: 101.913 cm^3
• 极化性: 38.376698 Å^3
• 极化表面积: 91.03 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: -0.12
• LOG S: -3.0
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5