4-[(4-fluorophenyl)methanesulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 447592
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O3S/c1-20-10-11-21(13-17(20)7-6-16(22)19-9-8-17)25(23,24)12-14-2-4-15(18)5-3-14/h2-5H,6-13H2,1H3,(H,19,22)
• InChIKey: JKYVJJWABJRSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methanesulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-fluorophenyl)methanesulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-fluorobenzyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.09299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7389529
• LogD (pH = 7.4): -0.18821716
• Log P: 0.070947744
• 摩尔折射率: 93.5773 cm^3
• 极化性: 36.900635 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2