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

• ChemBase编号: 759658
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@@H](CC(C)C)N)CC1)C
• Canonical SMILES: CC(C[C@H](C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)N)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)8-15(18)17(24)19-10-13-4-6-22(7-5-13)14-9-16(23)21(3)20-11-14/h9,11-13,15H,4-8,10,18H2,1-3H3,(H,19,24)/t15-/m1/s1
• InChIKey: OSHBCNAJQXLPFJ-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.687643
• LogD (pH = 7.4): -1.0749594
• Log P: -0.0083038835
• 摩尔折射率: 95.7226 cm^3
• 极化性: 36.16169 Å^3
• 极化表面积: 91.03 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.85
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6