4'-[(5-chlorothiophen-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 502842
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H18ClN3OS/c18-15-6-5-12(23-15)11-21-14-4-2-1-3-13(14)20-17(16(21)22)7-9-19-10-8-17/h1-6,19-20H,7-11H2
• InChIKey: ZMEKVIJCZWLYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(5-chlorothiophen-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(5-chlorothiophen-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(5-chloro-2-thienyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.880851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.674075
• LogD (pH = 7.4): 0.21758042
• Log P: 2.52843
• 摩尔折射率: 93.335 cm^3
• 极化性: 35.807915 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.11
• LOG S: -4.39
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 2