N-methyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 737820
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)CN1c2ccccc2NC2(C1=O)CCNCC2)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)21(3)16(23)12-22-15-7-5-4-6-14(15)20-18(17(22)24)8-10-19-11-9-18/h4-7,13,19-20H,8-12H2,1-3H3
• InChIKey: AETZSZXNYUEXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3'-oxo-1'H-spiro[piperidine-4,2'-quinoxaline]-4'-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-(3'-oxo-1'H-spiro[piperidine-4,2'-quinoxalin]-4'(3'H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.360813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1896932
• LogD (pH = 7.4): -2.2980294
• Log P: 0.012810546
• 摩尔折射率: 94.7354 cm^3
• 极化性: 36.042572 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.58
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3