methyl (2S)-1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 357528
• 分子式: C24H25N3O5
• 平均质量: 435.4724
• 单一同位素质量: 435.17942092
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O5/c1-32-22(30)19-10-6-12-26(19)20(28)13-24(18-8-3-2-4-9-18)14-21(29)27(23(24)31)16-17-7-5-11-25-15-17/h2-5,7-9,11,15,19H,6,10,12-14,16H2,1H3/t19-,24?/m0/s1
• InChIKey: RETILACFMJXULU-XGLRFROISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[2,5-dioxo-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2,5-dioxo-3-phenyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.566189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9043989
• LogD (pH = 7.4): 0.9751753
• Log P: 0.9761773
• 摩尔折射率: 114.8263 cm^3
• 极化性: 44.795486 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.01
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 6