4-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 781371
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)Cc1ccco1
• InChI: InChI=1S/C24H29N3O4/c1-18-4-2-5-19(14-18)16-26-11-12-27(17-23(26)30)22(29)8-10-24(9-7-21(28)25-24)15-20-6-3-13-31-20/h2-6,13-14H,7-12,15-17H2,1H3,(H,25,28)
• InChIKey: ARGKZTBZUDYLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.778608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.077435
• LogD (pH = 7.4): 1.077435
• Log P: 1.0774351
• 摩尔折射率: 116.2262 cm^3
• 极化性: 44.677334 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -1.81
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7