(4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid

• ChemBase编号: 601972
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)[C@H](CCC(=O)O)N)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@H](CCC(=O)O)N
• InChI: InChI=1S/C17H23N3O5/c1-25-13-4-2-3-12(9-13)10-19-7-8-20(11-15(19)21)17(24)14(18)5-6-16(22)23/h2-4,9,14H,5-8,10-11,18H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: YGFRBEAVQSWVBP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• IUPAC传统名: (4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• 别名: (4S)-4-amino-5-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-5-oxopentanoic acid

理论计算性质

JChem

• Acid pKa: 3.8253124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0448081
• LogD (pH = 7.4): -3.1045232
• Log P: -3.0416827
• 摩尔折射率: 89.7103 cm^3
• 极化性: 35.060085 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.17
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 7