3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase编号: 842667
• 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(CCC(=O)O)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O3/c19-14-7-13(8-15(20)9-14)11-22-12-18(10-16(22)23)2-5-21(6-3-18)4-1-17(24)25/h7-9H,1-6,10-12H2,(H,24,25)
• InChIKey: ISVBZEVXZFWRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC传统名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• 别名: 3-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4798446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.378189
• LogD (pH = 7.4): -1.3783997
• Log P: -1.3759505
• 摩尔折射率: 88.3786 cm^3
• 极化性: 33.666737 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5