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

• ChemBase编号: 338830
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COCC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCOCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H24F2N2O3/c1-2-26-12-18(25)22-5-3-19(4-6-22)10-17(24)23(13-19)11-14-7-15(20)9-16(21)8-14/h7-9H,2-6,10-13H2,1H3
• InChIKey: MPKNKBQNRKZETB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.824163
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0496017
• LogD (pH = 7.4): 1.0496019
• Log P: 1.0496019
• 摩尔折射率: 93.0678 cm^3
• 极化性: 35.362335 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: 1.86
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5