4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 322504
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)[C@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C17H23N3O4/c1-24-14-4-2-12(3-5-14)10-19-6-7-20(11-16(19)22)17(23)15-8-13(21)9-18-15/h2-5,13,15,18,21H,6-11H2,1H3/t13-,15+/m1/s1
• InChIKey: DZCJXJSKDHWBNS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(4R)-4-hydroxy-L-prolyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.826161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.077998
• LogD (pH = 7.4): -2.5390584
• Log P: -1.0907598
• 摩尔折射率: 87.8048 cm^3
• 极化性: 34.40254 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.04
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4