2-(3-fluoro-4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 472893
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2cc(c(cc2)C)F)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(c(c1)F)C)C1CCOCC1
• InChI: InChI=1S/C21H27FN2O3/c1-15-3-4-16(13-18(15)22)19(25)23-10-8-21(14-23)7-2-9-24(20(21)26)17-5-11-27-12-6-17/h3-4,13,17H,2,5-12,14H2,1H3
• InChIKey: PAAATJODFRRQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-fluoro-4-methylbenzoyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-fluoro-4-methylbenzoyl)-7-(tetrahydro-2H-pyran-4-yl)-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): 1.8404547
• LogD (pH = 7.4): 1.8404567
• Log P: 1.8404567
• 摩尔折射率: 101.2758 cm^3
• 极化性: 38.287155 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: 1.38
• LOG S: -3.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2