1-methyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 371335
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-3-5-16(6-4-15)19-22-18(27-23-19)13-25-12-11-24(2)20(14-25)8-7-17(26)21-10-9-20/h3-6H,7-14H2,1-2H3,(H,21,26)
• InChIKey: DMXHEMFVZQTSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.315383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1507512
• LogD (pH = 7.4): 0.6269126
• Log P: 1.7728218
• 摩尔折射率: 115.7603 cm^3
• 极化性: 40.537525 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3