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

• ChemBase编号: 858811
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1ncc(cc1F)Cl)CC2
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H16ClFN4O/c18-11-9-12(19)15(20-10-11)23-7-5-17(6-8-23)16(24)21-13-3-1-2-4-14(13)22-17/h1-4,9-10,22H,5-8H2,(H,21,24)
• InChIKey: NMFAFOZZAKEXPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.654454
• LogD (pH = 7.4): 2.6546648
• Log P: 2.6546686
• 摩尔折射率: 93.7229 cm^3
• 极化性: 33.70146 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1