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

• ChemBase编号: 848764
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(CC1N(Cc2c(C)cccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C24H33N3O2/c1-4-11-24(12-5-2)13-8-15-27(24)22(28)17-21-23(29)25-14-16-26(21)18-20-10-7-6-9-19(20)3/h4-7,9-10,21H,1-2,8,11-18H2,3H3,(H,25,29)
• InChIKey: WRUHWYOLNXAPSE-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-methylphenyl)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-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.520832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9516249
• LogD (pH = 7.4): 3.0736737
• Log P: 3.147773
• 摩尔折射率: 117.5575 cm^3
• 极化性: 45.407326 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -1.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8