methyl 2-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 709503
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O5/c1-15-3-5-16(6-4-15)14-22(9-7-18(26)24-22)10-8-19(27)25-12-11-23-21(29)17(25)13-20(28)30-2/h3-6,17H,7-14H2,1-2H3,(H,23,29)(H,24,26)
• InChIKey: JOTTYDZVRSGWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl (1-{3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.681838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37058693
• LogD (pH = 7.4): 0.37058696
• Log P: 0.37058717
• 摩尔折射率: 109.514 cm^3
• 极化性: 42.704662 Å^3
• 极化表面积: 104.81 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -0.97
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7