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

• ChemBase编号: 837307
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C(=O)(CC1N(Cc2sccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN1C(=O)CC1C(=O)NCCN1Cc1cccs1)CC=C
• InChI: InChI=1S/C21H29N3O2S/c1-3-8-21(9-4-2)10-6-12-24(21)19(25)15-18-20(26)22-11-13-23(18)16-17-7-5-14-27-17/h3-5,7,14,18H,1-2,6,8-13,15-16H2,(H,22,26)
• InChIKey: SOXZIBUFJWGFNE-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-(thiophen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(thiophen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-thienylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6465299
• LogD (pH = 7.4): 2.5106943
• Log P: 2.5472329
• 摩尔折射率: 109.4062 cm^3
• 极化性: 42.289 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: 3.44
• LOG S: -1.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8