1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 718701
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(nc(cc1=O)CN1CCC3(C(=O)Nc4c(N3)cccc4)CC1)cccc2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)Nc2ccccc2NC3=O)nc2n1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-19-13-15(22-18-7-3-4-10-26(18)19)14-25-11-8-21(9-12-25)20(28)23-16-5-1-2-6-17(16)24-21/h1-7,10,13,24H,8-9,11-12,14H2,(H,23,28)
• InChIKey: NLJVFGXOYNTCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.867968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0207908
• LogD (pH = 7.4): 0.56222963
• Log P: 0.8518227
• 摩尔折射率: 112.0772 cm^3
• 极化性: 40.115517 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 2