1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one

• ChemBase编号: 654584
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-3-4-14(7-13(12)2)10-20-5-6-21(11-17(20)23)18(24)16-8-15(22)9-19-16/h3-4,7,15-16,19,22H,5-6,8-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: CIOBGXHRPDMRGS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(4R)-4-hydroxy-L-prolyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.826161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.893484
• LogD (pH = 7.4): -1.3545443
• Log P: 0.09375428
• 摩尔折射率: 91.424 cm^3
• 极化性: 35.38753 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.89
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3