4'-(oxan-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 553679
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC1OCCCC1
• Canonical SMILES: O=C1N(CC2CCCCO2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C18H25N3O2/c22-17-18(8-10-19-11-9-18)20-15-6-1-2-7-16(15)21(17)13-14-5-3-4-12-23-14/h1-2,6-7,14,19-20H,3-5,8-13H2
• InChIKey: PDBRWQSCNAUIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(oxan-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(oxan-2-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(tetrahydro-2H-pyran-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.398835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2183115
• LogD (pH = 7.4): -1.3266485
• Log P: 0.98419243
• 摩尔折射率: 90.7235 cm^3
• 极化性: 34.794678 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.82
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2