4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 590213
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(=O)NCC1)c1c(ccs1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1(CC1(C)C)c1sccc1C
• InChI: InChI=1S/C15H20N2O2S/c1-10-4-7-20-12(10)15(9-14(15,2)3)13(19)17-6-5-16-11(18)8-17/h4,7H,5-6,8-9H2,1-3H3,(H,16,18)
• InChIKey: FNUSLEBYNPWLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 4-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 4-{[2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropyl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.226499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.623239
• LogD (pH = 7.4): 1.623239
• Log P: 1.623239
• 摩尔折射率: 78.0438 cm^3
• 极化性: 30.142838 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2