methyl (2S)-1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 742333
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C25H27N3O5/c1-17-6-3-4-7-19(17)25(14-21(29)27-13-5-8-20(27)23(31)33-2)15-22(30)28(24(25)32)16-18-9-11-26-12-10-18/h3-4,6-7,9-12,20H,5,8,13-16H2,1-2H3/t20-,25?/m0/s1
• InChIKey: LIAIATDDNCXPPO-JINQPTGOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.558096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3801484
• LogD (pH = 7.4): 1.4879817
• Log P: 1.4895986
• 摩尔折射率: 119.8675 cm^3
• 极化性: 46.5553 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: 2.15
• LOG S: -3.51
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 6