3-methyl-1-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 436384
• 分子式: C14H18F3N5O2S
• 平均质量: 377.3852296
• 单一同位素质量: 377.1133305
• SMILES: c1(sc(nn1)N1CCN(C(=O)CN2C(=O)C(CC2)C)CC1)C(F)(F)F
• Canonical SMILES: CC1CCN(C1=O)CC(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O2S/c1-9-2-3-22(11(9)24)8-10(23)20-4-6-21(7-5-20)13-19-18-12(25-13)14(15,16)17/h9H,2-8H2,1H3
• InChIKey: VEBGJMGORXOKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 3-methyl-1-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one
• 别名: 3-methyl-1-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.452988
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75837487
• LogD (pH = 7.4): 0.7583751
• Log P: 0.7583751
• 摩尔折射率: 86.2333 cm^3
• 极化性: 31.11034 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4