4-(3-fluoro-4-methylbenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 524622
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(N1CC2(OCC1)CNCCOC2)c1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)S(=O)(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C15H21FN2O4S/c1-12-2-3-13(8-14(12)16)23(19,20)18-5-7-22-15(10-18)9-17-4-6-21-11-15/h2-3,8,17H,4-7,9-11H2,1H3
• InChIKey: GHUSFJJFHNVDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(3-fluoro-4-methylbenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(3-fluoro-4-methylphenyl)sulfonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1593473
• LogD (pH = 7.4): -0.6674185
• Log P: 0.8648835
• 摩尔折射率: 83.7001 cm^3
• 极化性: 33.328335 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.27
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 1