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

• ChemBase编号: 513525
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-16-12-18(22-13-16)21(27)23-10-11-24(20(26)14-23)19-9-5-4-8-17(19)15-6-2-1-3-7-15/h1-9,16,18,22,25H,10-14H2/t16-,18+/m1/s1
• InChIKey: UGZCAZLIBVYETA-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.697339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.339616
• LogD (pH = 7.4): -0.8006762
• Log P: 0.64762217
• 摩尔折射率: 101.6428 cm^3
• 极化性: 40.94233 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: 0.83
• LOG S: -2.57
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3