1-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 374448
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H23F2N3O3/c21-14-2-1-13(9-15(14)22)11-25-12-19(10-16(25)26)5-7-24(8-6-19)18(28)20(3-4-20)17(23)27/h1-2,9H,3-8,10-12H2,(H2,23,27)
• InChIKey: WXXPNWCQLTXWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.812754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58747584
• LogD (pH = 7.4): 0.58747596
• Log P: 0.58747596
• 摩尔折射率: 97.3054 cm^3
• 极化性: 37.034267 Å^3
• 极化表面积: 83.71 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: 1
• Log P: -0.1
• LOG S: -3.28
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4