(4S)-4-acetamido-5-oxo-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentanamide

• ChemBase编号: 315685
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC2
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)CCC(=O)N
• InChI: InChI=1S/C19H25N5O4/c1-12(25)21-15(6-7-16(20)26)17(27)24-10-8-19(9-11-24)18(28)22-13-4-2-3-5-14(13)23-19/h2-5,15,23H,6-11H2,1H3,(H2,20,26)(H,21,25)(H,22,28)/t15-/m0/s1
• InChIKey: FRQLOCBMTPNTQI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-5-oxo-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentanamide
• IUPAC传统名: (4S)-4-acetamido-5-oxo-5-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pentanamide
• 别名: (4S)-4-(acetylamino)-5-oxo-5-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 12.372098
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8297014
• LogD (pH = 7.4): -1.8297056
• Log P: -1.8297014
• 摩尔折射率: 104.2278 cm^3
• 极化性: 38.857597 Å^3
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.6
• LOG S: -2.82
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 5