1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 673626
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCn1c(=O)cccc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25FN2O2/c1-15-6-4-7-18(25)24(15)13-5-12-23-19(26)21(14-20(21,2)3)16-8-10-17(22)11-9-16/h4,6-11H,5,12-14H2,1-3H3,(H,23,26)
• InChIKey: YSDLVEITMSOWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.034557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7238157
• LogD (pH = 7.4): 2.723816
• Log P: 2.723816
• 摩尔折射率: 102.2554 cm^3
• 极化性: 38.08253 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6