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

• ChemBase编号: 473478
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H22N4O3/c22-11-9-14(18-10-11)15(23)21-7-5-17(6-8-21)16(24)19-12-3-1-2-4-13(12)20-17/h1-4,11,14,18,20,22H,5-10H2,(H,19,24)/t11-,14+/m1/s1
• InChIKey: WKMIHVFSFGBCSP-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.967736
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.250679
• LogD (pH = 7.4): -2.8891687
• Log P: -1.1545824
• 摩尔折射率: 91.0563 cm^3
• 极化性: 34.125355 Å^3
• 极化表面积: 93.7 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: 4
• 质子供体: 4
• Log P: -0.84
• LOG S: -2.2
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 1