(3S,4S)-3-hydroxy-4-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 729944
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H](N2CC(=O)N(c3cc(OC)ccc3)CC2)[C@H](C1)O
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C23H28N4O4/c1-16-6-3-4-9-19(16)24-23(30)26-13-20(21(28)14-26)25-10-11-27(22(29)15-25)17-7-5-8-18(12-17)31-2/h3-9,12,20-21,28H,10-11,13-15H2,1-2H3,(H,24,30)/t20-,21-/m0/s1
• InChIKey: KMYZPYZXGNICPG-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-N-(2-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.480362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4362072
• LogD (pH = 7.4): 1.5600593
• Log P: 1.561891
• 摩尔折射率: 118.0871 cm^3
• 极化性: 45.01112 Å^3
• 极化表面积: 85.35 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: 2.73
• LOG S: -3.78
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3