8-[4-(4-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 753376
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O4/c21-16-4-2-15(3-5-16)20(8-12-26-13-9-20)17(24)23-10-1-6-19(7-11-23)14-22-18(25)27-19/h2-5H,1,6-14H2,(H,22,25)
• InChIKey: KSWMCVIVGWXBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(4-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.956793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5895113
• LogD (pH = 7.4): 1.5895107
• Log P: 1.5895118
• 摩尔折射率: 96.8368 cm^3
• 极化性: 37.465645 Å^3
• 极化表面积: 67.87 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: 2.15
• LOG S: -3.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2