2-[(3,4-difluorophenyl)methyl]-8-(2-methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 547963
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N2O3/c1-25-11-17(24)21-6-4-18(5-7-21)9-16(23)22(12-18)10-13-2-3-14(19)15(20)8-13/h2-3,8H,4-7,9-12H2,1H3
• InChIKey: IZGXLVIKLXLLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(2-methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(methoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.83683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6927937
• LogD (pH = 7.4): 0.6927939
• Log P: 0.6927939
• 摩尔折射率: 88.3192 cm^3
• 极化性: 33.53719 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4