3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 501173
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(CC1N(Cc2oc(cc2)C)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C22H31N3O3/c1-4-9-22(10-5-2)11-6-13-25(22)20(26)15-19-21(27)23-12-14-24(19)16-18-8-7-17(3)28-18/h4-5,7-8,19H,1-2,6,9-16H2,3H3,(H,23,27)
• InChIKey: BNMXDKLTOYUSJM-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-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.090428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2861403
• LogD (pH = 7.4): 1.87775
• Log P: 1.8941596
• 摩尔折射率: 110.0569 cm^3
• 极化性: 42.26726 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.08
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8