7-[(4-fluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 707618
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O3/c1-25-12-7-17(23)22-11-9-19(14-22)8-2-10-21(18(19)24)13-15-3-5-16(20)6-4-15/h3-6H,2,7-14H2,1H3
• InChIKey: GGWBKGWPGDIQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(3-methoxypropanoyl)-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): 1.2990389
• LogD (pH = 7.4): 1.2990391
• Log P: 1.2990391
• 摩尔折射率: 92.854 cm^3
• 极化性: 35.618954 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: 1.32
• LOG S: -2.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4