4-[(2R)-2-amino-4-methylpentanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 505295
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)[C@@H](CC(C)C)N)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)N)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)9-16(19)18(23)21-8-7-20(17(22)12-21)11-15-6-4-5-14(3)10-15/h4-6,10,13,16H,7-9,11-12,19H2,1-3H3/t16-/m1/s1
• InChIKey: ZYUOVEBNCZKLEH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-amino-4-methylpentanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-amino-4-methylpentanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-D-leucyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.414764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9820552
• LogD (pH = 7.4): 0.70293665
• Log P: 1.5005708
• 摩尔折射率: 91.1715 cm^3
• 极化性: 35.560432 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.27
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5