1-[(2S)-1-methylpyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 602189
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H]1N(CCC1)C)CC2
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H24N4O2/c1-21-10-4-7-15(21)16(23)22-11-8-18(9-12-22)17(24)19-13-5-2-3-6-14(13)20-18/h2-3,5-6,15,20H,4,7-12H2,1H3,(H,19,24)/t15-/m0/s1
• InChIKey: VRXSCIGEQUNRNY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-methylpyrrolidine-2-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(2S)-1-methylpyrrolidine-2-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1-methyl-L-prolyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1718802
• LogD (pH = 7.4): -0.40053353
• Log P: 0.37616318
• 摩尔折射率: 95.0331 cm^3
• 极化性: 35.319237 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1