4-[(2R)-2-amino-3-methoxypropanoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 737923
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)[C@H](N)COC)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: COC[C@H](C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C17H25N3O3/c1-12-4-5-14(8-13(12)2)9-19-6-7-20(10-16(19)21)17(22)15(18)11-23-3/h4-5,8,15H,6-7,9-11,18H2,1-3H3/t15-/m1/s1
• InChIKey: XNCUNMBFWOYVPR-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-amino-3-methoxypropanoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-amino-3-methoxypropanoyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(O-methyl-D-seryl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.086878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5492504
• LogD (pH = 7.4): 0.038407154
• Log P: 0.35609853
• 摩尔折射率: 88.834 cm^3
• 极化性: 34.344013 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.76
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5