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

• ChemBase编号: 601280
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c1-15-18(24-20(28-15)16-4-3-5-17(22)12-16)13-26-11-10-25(2)21(14-26)7-6-19(27)23-9-8-21/h3-5,12H,6-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: GJJXEEPZNDHDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.465743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6018945
• LogD (pH = 7.4): 0.09490504
• Log P: 1.4445202
• 摩尔折射率: 116.0198 cm^3
• 极化性: 41.070377 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.94
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3