1-(5,6-dimethylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 827429
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H21N5O/c1-12-13(2)19-11-20-16(12)23-9-7-18(8-10-23)17(24)21-14-5-3-4-6-15(14)22-18/h3-6,11,22H,7-10H2,1-2H3,(H,21,24)
• InChIKey: MYPPUUBOYMXJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5,6-dimethyl-4-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3721554
• LogD (pH = 7.4): 1.8359189
• Log P: 1.8468755
• 摩尔折射率: 97.1556 cm^3
• 极化性: 34.72936 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 1