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

• ChemBase编号: 610854
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-23-9-2-7-19(18(23)26)8-10-24(12-19)17(25)6-5-16-21-14-4-3-13(20)11-15(14)22-16/h3-4,11H,2,5-10,12H2,1H3,(H,21,22)
• InChIKey: LWLHDUOQLKTSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70527136
• LogD (pH = 7.4): 0.93837374
• Log P: 0.94245195
• 摩尔折射率: 94.7474 cm^3
• 极化性: 37.372242 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3