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

• ChemBase编号: 655766
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@@H](N)CCO)CC1)C
• Canonical SMILES: OCC[C@@H](C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)N
• InChI: InChI=1S/C15H25N5O3/c1-19-14(22)8-12(10-18-19)20-5-2-11(3-6-20)9-17-15(23)13(16)4-7-21/h8,10-11,13,21H,2-7,9,16H2,1H3,(H,17,23)/t13-/m0/s1
• InChIKey: LXRPKLJKALDUIT-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219143
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.693871
• LogD (pH = 7.4): -3.003647
• Log P: -2.2493644
• 摩尔折射率: 88.4581 cm^3
• 极化性: 33.141262 Å^3
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.99
• LOG S: -1.17
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 6