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

• ChemBase编号: 740927
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(CC1C(=O)NCCN1CCc1ccccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-3-12-24(13-4-2)14-8-16-27(24)22(28)19-21-23(29)25-15-18-26(21)17-11-20-9-6-5-7-10-20/h3-7,9-10,21H,1-2,8,11-19H2,(H,25,29)
• InChIKey: SKMHLKJZLFJDDQ-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-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.53996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6680622
• LogD (pH = 7.4): 2.8384366
• Log P: 2.9230127
• 摩尔折射率: 117.2713 cm^3
• 极化性: 45.41018 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -1.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9