4'-(cyclobutylmethyl)-3'-oxo-N-(pyridin-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

• ChemBase编号: 394993
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)Nc1cnccc1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1N(C2=O)CC1CCC1)Nc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c29-21-23(10-13-27(14-11-23)22(30)25-18-7-4-12-24-15-18)26-19-8-1-2-9-20(19)28(21)16-17-5-3-6-17/h1-2,4,7-9,12,15,17,26H,3,5-6,10-11,13-14,16H2,(H,25,30)
• InChIKey: YPPSATHDBNTHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(cyclobutylmethyl)-3'-oxo-N-(pyridin-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• IUPAC传统名: 4'-(cyclobutylmethyl)-3'-oxo-N-(pyridin-3-yl)-1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide
• 别名: 4'-(cyclobutylmethyl)-3'-oxo-N-pyridin-3-yl-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxaline]-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.04906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6205677
• LogD (pH = 7.4): 1.6458058
• Log P: 1.6461495
• 摩尔折射率: 116.9516 cm^3
• 极化性: 43.61063 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.08
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5