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

• ChemBase编号: 633772
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(CC(=O)N2C(CC=C)(CC=C)CCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2/c1-3-10-25(11-4-2)12-7-14-28(25)23(29)18-22-24(30)26-13-15-27(22)21-16-19-8-5-6-9-20(19)17-21/h3-6,8-9,21-22H,1-2,7,10-18H2,(H,26,30)
• InChIKey: ILSHHMUZCJQMOS-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-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.488951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5316232
• LogD (pH = 7.4): 2.8824823
• Log P: 3.0226684
• 摩尔折射率: 120.2511 cm^3
• 极化性: 46.44093 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7