1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 342509
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H25N5O/c1-3-10-25-14-16(15(2)23-25)13-24-11-8-20(9-12-24)19(26)21-17-6-4-5-7-18(17)22-20/h3-7,14,22H,1,8-13H2,2H3,(H,21,26)
• InChIKey: KPKUXEQKQKKFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82787395
• LogD (pH = 7.4): 0.9380997
• Log P: 1.6549698
• 摩尔折射率: 117.3168 cm^3
• 极化性: 39.06695 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.91
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4