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

• ChemBase编号: 496704
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H](CCC(=O)O)N)CC2
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)N
• InChI: InChI=1S/C17H22N4O4/c18-11(5-6-14(22)23)15(24)21-9-7-17(8-10-21)16(25)19-12-3-1-2-4-13(12)20-17/h1-4,11,20H,5-10,18H2,(H,19,25)(H,22,23)/t11-/m0/s1
• InChIKey: SADRFVNYTJKPQS-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.063515
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1141248
• LogD (pH = 7.4): -3.1364567
• Log P: -3.1063354
• 摩尔折射率: 92.9618 cm^3
• 极化性: 34.78156 Å^3
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.34
• LOG S: -3.33
• 极化表面积: 124.76 Å^2
• 可自由旋转的化学键: 4