2-{9-[(3,5-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 483299
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)F)F)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2cc(F)cc(c2)F)CCC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-14-7-13(8-15(20)9-14)10-21-5-3-18(4-6-21)2-1-16(23)22(12-18)11-17(24)25/h7-9H,1-6,10-12H2,(H,24,25)
• InChIKey: SGFZYEMGPOGLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3,5-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(3,5-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: [9-(3,5-difluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7180388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1559703
• LogD (pH = 7.4): -1.2751243
• Log P: -1.1561309
• 摩尔折射率: 88.2802 cm^3
• 极化性: 33.6668 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4