9-(2-fluoro-4-methylbenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 696130
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(cc(cc1)C)F
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2F)C)CCC1=O
• InChI: InChI=1S/C21H29FN2O3/c1-16-4-5-17(18(22)14-16)20(26)23-11-8-21(9-12-23)7-6-19(25)24(15-21)10-3-13-27-2/h4-5,14H,3,6-13,15H2,1-2H3
• InChIKey: PFSQJCULDVAHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluoro-4-methylbenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-fluoro-4-methylbenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluoro-4-methylbenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8248888
• LogD (pH = 7.4): 1.8248892
• Log P: 1.8248892
• 摩尔折射率: 103.2584 cm^3
• 极化性: 39.004154 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5