2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 823770
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)COCc2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H23FN4O3/c1-23-7-2-5-19(18(23)26)6-8-24(12-19)17(25)11-27-10-16-21-14-4-3-13(20)9-15(14)22-16/h3-4,9H,2,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: ARJCQRPKEXVJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3483614
• LogD (pH = 7.4): 0.42039075
• Log P: 0.421451
• 摩尔折射率: 96.3921 cm^3
• 极化性: 38.090275 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4