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

• ChemBase编号: 553617
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)CCC(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)25)18(26)15(20-13(2)23)7-8-16(19)24/h3-6,15H,7-11H2,1-2H3,(H2,19,24)(H,20,23)/t15-/m0/s1
• InChIKey: DRHWEBPWPXDQJX-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.592011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1613009
• LogD (pH = 7.4): -1.1613033
• Log P: -1.1613008
• 摩尔折射率: 94.7193 cm^3
• 极化性: 36.50734 Å^3
• 极化表面积: 112.81 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: -0.23
• LOG S: -2.94
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6