2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 380142
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)C2(c3ccc(cc3)F)CCOCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H27FN2O3/c1-23-11-2-7-20(18(23)25)8-12-24(15-20)19(26)21(9-13-27-14-10-21)16-3-5-17(22)6-4-16/h3-6H,2,7-15H2,1H3
• InChIKey: PDJJJSZEEXIDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)oxane-4-carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6224984
• LogD (pH = 7.4): 1.6224989
• Log P: 1.6224989
• 摩尔折射率: 100.4353 cm^3
• 极化性: 38.567787 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2