N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide

• ChemBase编号: 701013
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCN(C(=O)C1)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)11-16(19-14(3)22)18(24)20-9-10-21(17(23)12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,19,22)/t16-/m0/s1
• InChIKey: KYLODVGHIAVCIF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
• 别名: N-{(1S)-3-methyl-1-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]butyl}acetamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.02

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.794639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7394813
• LogD (pH = 7.4): 0.7394797
• Log P: 0.7394813
• 摩尔折射率: 90.7391 cm^3
• 极化性: 35.32476 Å^3
• 极化表面积: 69.72 Å^2