methyl (2S)-1-(2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate

• ChemBase编号: 695021
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1ccccc1)CCn1cncc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)CCn1cncc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O5/c1-32-21(30)18-8-5-10-26(18)19(28)14-23(17-6-3-2-4-7-17)15-20(29)27(22(23)31)13-12-25-11-9-24-16-25/h2-4,6-7,9,11,16,18H,5,8,10,12-15H2,1H3/t18-,23?/m0/s1
• InChIKey: DEXWEYMJOVMSQT-XNUZUHMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{1-[2-(imidazol-1-yl)ethyl]-2,5-dioxo-3-phenylpyrrolidin-3-yl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-[2-(1H-imidazol-1-yl)ethyl]-2,5-dioxo-3-phenyl-3-pyrrolidinyl}acetyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.594294
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15539764
• LogD (pH = 7.4): 0.3089416
• Log P: 0.37630352
• 摩尔折射率: 114.3111 cm^3
• 极化性: 44.381508 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.96
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 7