2-[(3,5-difluorophenyl)methyl]-8-(2-propoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 554145
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COCCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCCOCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H26F2N2O3/c1-2-7-27-13-19(26)23-5-3-20(4-6-23)11-18(25)24(14-20)12-15-8-16(21)10-17(22)9-15/h8-10H,2-7,11-14H2,1H3
• InChIKey: MECLBQOYUFQPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-propoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-propoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(propoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.823689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5721241
• LogD (pH = 7.4): 1.5721242
• Log P: 1.5721242
• 摩尔折射率: 97.5918 cm^3
• 极化性: 37.187336 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6