7-[(2-fluoro-5-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 769422
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H25FN2O3/c1-3-17(23)22-10-8-19(13-22)7-4-9-21(18(19)24)12-14-11-15(25-2)5-6-16(14)20/h5-6,11H,3-4,7-10,12-13H2,1-2H3
• InChIKey: LMERJTQPDOVZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-propanoyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-propionyl-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): 1.7790122
• LogD (pH = 7.4): 1.7790124
• Log P: 1.7790124
• 摩尔折射率: 92.7913 cm^3
• 极化性: 35.602436 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: 1.38
• LOG S: -2.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2