3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 663426
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(CC1N(Cc2c(OC)cccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-4-11-24(12-5-2)13-8-15-27(24)22(28)17-20-23(29)25-14-16-26(20)18-19-9-6-7-10-21(19)30-3/h4-7,9-10,20H,1-2,8,11-18H2,3H3,(H,25,29)
• InChIKey: HWYWZIDZFPEFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.297027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.905825
• LogD (pH = 7.4): 2.4620297
• Log P: 2.4766803
• 摩尔折射率: 118.9795 cm^3
• 极化性: 46.152767 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -1.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8