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

• ChemBase编号: 542235
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(CC1C(=O)NCCN1CC=C(C)C)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1C(=O)CC1N(CCNC1=O)CC=C(C)C)CC=C
• InChI: InChI=1S/C21H33N3O2/c1-5-9-21(10-6-2)11-7-13-24(21)19(25)16-18-20(26)22-12-15-23(18)14-8-17(3)4/h5-6,8,18H,1-2,7,9-16H2,3-4H3,(H,22,26)
• InChIKey: ICKOIVISVWEHAC-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-(3-methylbut-2-en-1-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-methyl-2-buten-1-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.59728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3864112
• LogD (pH = 7.4): 2.2360425
• Log P: 2.2711246
• 摩尔折射率: 107.0219 cm^3
• 极化性: 41.170555 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: 3.83
• LOG S: -1.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8