2-(4-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 445763
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3/c1-24-12-11-20-9-2-7-18(17(20)23)8-10-21(13-18)16(22)14-3-5-15(19)6-4-14/h3-6H,2,7-13H2,1H3
• InChIKey: FYGFNUYSBMUWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4-fluorobenzoyl)-7-(2-methoxyethyl)-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): 1.3188733
• LogD (pH = 7.4): 1.3188738
• Log P: 1.3188738
• 摩尔折射率: 88.8026 cm^3
• 极化性: 33.580467 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3