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

• ChemBase编号: 490723
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: C(=O)(CC1C(=O)NCCN1C/C=C/c1c(OC)cccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H35N3O3/c1-4-13-26(14-5-2)15-9-18-29(26)24(30)20-22-25(31)27-16-19-28(22)17-8-11-21-10-6-7-12-23(21)32-3/h4-8,10-12,22H,1-2,9,13-20H2,3H3,(H,27,31)/b11-8+
• InChIKey: RSVHBJNNXHYSBM-DHZHZOJOSA-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-[(2E)-3-(2-methoxyphenyl)prop-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.196997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.675923
• LogD (pH = 7.4): 3.078067
• Log P: 3.086596
• 摩尔折射率: 129.2981 cm^3
• 极化性: 49.676098 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -1.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9