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

• ChemBase编号: 457680
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1c1ccccc1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-23-11-12-24(14-19(23)8-7-17(25)20-10-9-19)13-16-21-18(26-22-16)15-5-3-2-4-6-15/h2-6H,7-14H2,1H3,(H,20,25)
• InChIKey: PXQFBFRDQZYBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7438473
• LogD (pH = 7.4): 0.016024258
• Log P: 1.2730148
• 摩尔折射率: 110.5933 cm^3
• 极化性: 38.776634 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: 0.92
• LOG S: -2.58
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3