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

• ChemBase编号: 593631
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H]1N(C(C)C)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O2/c1-14(2)24-11-5-8-17(24)18(25)23-12-9-20(10-13-23)19(26)21-15-6-3-4-7-16(15)22-20/h3-4,6-7,14,17,22H,5,8-13H2,1-2H3,(H,21,26)/t17-/m0/s1
• InChIKey: PLYSXVGFDSFTOO-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8316472
• LogD (pH = 7.4): -0.10933327
• Log P: 1.1495461
• 摩尔折射率: 104.2005 cm^3
• 极化性: 38.997803 Å^3
• 极化表面积: 64.68 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: 1.7
• LOG S: -3.25
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2