2-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxy)acetic acid

• ChemBase编号: 359260
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H23N3O4/c25-19(26)14-28-18-8-4-1-5-15(18)13-24-11-9-21(10-12-24)20(27)22-16-6-2-3-7-17(16)23-21/h1-8,23H,9-14H2,(H,22,27)(H,25,26)
• InChIKey: SBNKCJZBRREEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxy)acetic acid
• IUPAC传统名: 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}phenoxyacetic acid
• 别名: {2-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6065414
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.043626
• LogD (pH = 7.4): -1.1069559
• Log P: -1.0425782
• 摩尔折射率: 107.207 cm^3
• 极化性: 40.10093 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -3.57
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5