8-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 626898
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(c3ccc(cc3)F)CCOCC1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H25FN2O4/c1-22-14-19(27-18(22)25)6-10-23(11-7-19)17(24)20(8-12-26-13-9-20)15-2-4-16(21)5-3-15/h2-5H,6-14H2,1H3
• InChIKey: DQTVZIYDNSRWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(4-fluorophenyl)oxane-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2958249
• LogD (pH = 7.4): 1.2958251
• Log P: 1.2958251
• 摩尔折射率: 97.0889 cm^3
• 极化性: 37.465645 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2