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

• ChemBase编号: 456699
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(CC1N(CC2CCCCC2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c1-3-11-23(12-4-2)13-8-15-26(23)21(27)17-20-22(28)24-14-16-25(20)18-19-9-6-5-7-10-19/h3-4,19-20H,1-2,5-18H2,(H,24,28)
• InChIKey: FCUIPRWLDUSFPC-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-(cyclohexylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(cyclohexylmethyl)piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.5893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9690298
• LogD (pH = 7.4): 2.631771
• Log P: 3.0241618
• 摩尔折射率: 113.6487 cm^3
• 极化性: 44.365604 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: 4.71
• LOG S: -2.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8