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

• ChemBase编号: 826395
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(CC1N(Cc2cocc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1C(=O)CC1C(=O)NCCN1Cc1ccoc1)CC=C
• InChI: InChI=1S/C21H29N3O3/c1-3-7-21(8-4-2)9-5-11-24(21)19(25)14-18-20(26)22-10-12-23(18)15-17-6-13-27-16-17/h3-4,6,13,16,18H,1-2,5,7-12,14-15H2,(H,22,26)
• InChIKey: SJTZZYLDJKUYOM-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-(furan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.01511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2979528
• LogD (pH = 7.4): 1.7638061
• Log P: 1.774597
• 摩尔折射率: 105.0297 cm^3
• 极化性: 40.502132 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: 2.96
• LOG S: -1.08
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8