4-[(2S,3S)-2-amino-3-methylpentanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 538621
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CN(C(=O)[C@@H](N)[C@H](CC)C)CC1)c1c(C)cccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCN(C(=O)C1)c1ccccc1C)N)C
• InChI: InChI=1S/C17H25N3O2/c1-4-12(2)16(18)17(22)19-9-10-20(15(21)11-19)14-8-6-5-7-13(14)3/h5-8,12,16H,4,9-11,18H2,1-3H3/t12-,16-/m0/s1
• InChIKey: QOQDZNNRNLZTPC-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,3S)-2-amino-3-methylpentanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2S,3S)-2-amino-3-methylpentanoyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-L-isoleucyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0223935
• LogD (pH = 7.4): 0.65166324
• Log P: 1.5120099
• 摩尔折射率: 86.2595 cm^3
• 极化性: 33.709843 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4