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

• ChemBase编号: 733987
• 分子式: C23H29F2N3O2
• 平均质量: 417.4920664
• 单一同位素质量: 417.22278362
• SMILES: C(=O)(CC1N(Cc2cc(c(cc2)F)F)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H29F2N3O2/c1-3-8-23(9-4-2)10-5-12-28(23)21(29)15-20-22(30)26-11-13-27(20)16-17-6-7-18(24)19(25)14-17/h3-4,6-7,14,20H,1-2,5,8-13,15-16H2,(H,26,30)
• InChIKey: IKEVEFGWVMEZLI-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-[(3,4-difluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(3,4-difluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3,4-difluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.123653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7529678
• LogD (pH = 7.4): 2.917198
• Log P: 2.9197555
• 摩尔折射率: 112.9491 cm^3
• 极化性: 42.977932 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: 4.0
• LOG S: -2.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8