4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 695604
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1cc(c(cc1)C)F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H26FN3O3S/c1-14-4-5-15(12-16(14)19)26(24,25)22-11-10-21(3)18(13-22)7-6-17(23)20(2)9-8-18/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: UXSCYFHALHVNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-fluoro-4-methylphenyl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38665205
• LogD (pH = 7.4): 0.9217487
• Log P: 1.0459089
• 摩尔折射率: 98.9278 cm^3
• 极化性: 38.62538 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1