7-[4-(4-fluorophenyl)oxane-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 428883
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)C1(c3ccc(cc3)F)CCOCC1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c20-14-3-1-13(2-4-14)19(6-9-26-10-7-19)17(25)22-8-5-18(12-22)11-15(23)21-16(18)24/h1-4H,5-12H2,(H,21,23,24)
• InChIKey: SRQRBNDKZABACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-fluorophenyl)oxane-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[4-(4-fluorophenyl)oxane-4-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54038113
• LogD (pH = 7.4): 0.539556
• Log P: 0.54039186
• 摩尔折射率: 90.9611 cm^3
• 极化性: 35.030334 Å^3
• 极化表面积: 75.71 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: 0.93
• LOG S: -2.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2