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

• ChemBase编号: 428626
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H25N5O2/c1-26-11-10-23-14-21-12-15(23)13-24-17-5-3-2-4-16(17)22-19(18(24)25)6-8-20-9-7-19/h2-5,12,14,20,22H,6-11,13H2,1H3
• InChIKey: KCNRWYNYBZFBKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.849475
• LogD (pH = 7.4): -2.5181527
• Log P: -0.17626049
• 摩尔折射率: 101.2529 cm^3
• 极化性: 38.17217 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.24
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5