(2S)-2-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide

• ChemBase编号: 847023
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C25H31N3O5/c1-32-20-9-8-18(15-21(20)33-2)16-25(13-11-23(30)28-25)12-10-22(29)27-19(24(26)31)14-17-6-4-3-5-7-17/h3-9,15,19H,10-14,16H2,1-2H3,(H2,26,31)(H,27,29)(H,28,30)/t19-,25?/m0/s1
• InChIKey: LYUDJGAPJALKQD-UBDBMELISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-(3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide
• 别名: N-{3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 12.33972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4182401
• LogD (pH = 7.4): 1.4182359
• Log P: 1.4182403
• 摩尔折射率: 123.3893 cm^3
• 极化性: 48.128773 Å^3
• 极化表面积: 119.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.2
• LOG S: -1.54
• 极化表面积: 119.75 Å^2
• 可自由旋转的化学键: 9