(4S)-4-acetamido-5-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide

• ChemBase编号: 387168
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: N1(C(=O)CN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@@H](NC(=O)C)CCC(=O)N
• InChI: InChI=1S/C18H24N4O5/c1-12(23)20-15(6-7-16(19)24)18(26)21-8-9-22(17(25)11-21)13-4-3-5-14(10-13)27-2/h3-5,10,15H,6-9,11H2,1-2H3,(H2,19,24)(H,20,23)/t15-/m0/s1
• InChIKey: RJTJRHFDNIGQBE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-5-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
• IUPAC传统名: (4S)-4-acetamido-5-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
• 别名: (4S)-4-(acetylamino)-5-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.332717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8323935
• LogD (pH = 7.4): -1.8323979
• Log P: -1.8323934
• 摩尔折射率: 96.1413 cm^3
• 极化性: 37.29835 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.73
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 7