1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 599257
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N3O2/c24-18(15-12-13-5-6-14(15)11-13)23-9-7-20(8-10-23)19(25)21-16-3-1-2-4-17(16)22-20/h1-6,13-15,22H,7-12H2,(H,21,25)/t13-,14+,15-/m1/s1
• InChIKey: HRAAZSSYXONMRC-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2842032
• LogD (pH = 7.4): 1.2842336
• Log P: 1.2842351
• 摩尔折射率: 99.3306 cm^3
• 极化性: 36.50113 Å^3
• 极化表面积: 61.44 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: 2.31
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1