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

• ChemBase编号: 607936
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: n1c(oc(n1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN5O2/c1-24-9-10-25(13-19(24)6-5-16(26)21-8-7-19)12-17-22-23-18(27-17)14-3-2-4-15(20)11-14/h2-4,11H,5-10,12-13H2,1H3,(H,21,26)
• InChIKey: AHYMQPPOFXMWSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6411119
• LogD (pH = 7.4): -0.89932746
• Log P: 0.2762018
• 摩尔折射率: 110.9355 cm^3
• 极化性: 38.464645 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: -0.23
• LOG S: -3.04
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3