2-{9-[(2,4-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 497616
• 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(Cc1c(cc(cc1)F)F)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2ccc(cc2F)F)CCC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-14-2-1-13(15(20)9-14)10-21-7-5-18(6-8-21)4-3-16(23)22(12-18)11-17(24)25/h1-2,9H,3-8,10-12H2,(H,24,25)
• InChIKey: BUQUKQWZGYQVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(2,4-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(2,4-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: [9-(2,4-difluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.695555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1503085
• LogD (pH = 7.4): -1.3064876
• Log P: -1.1522605
• 摩尔折射率: 88.2802 cm^3
• 极化性: 33.66669 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