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

• ChemBase编号: 335448
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)O)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O3/c18-13-5-12(6-14(19)7-13)9-21-11-17(8-15(21)22)1-3-20(4-2-17)10-16(23)24/h5-7H,1-4,8-11H2,(H,23,24)
• InChIKey: DRLQHQFBWHFHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5142238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6118364
• LogD (pH = 7.4): -1.6147552
• Log P: -1.6118913
• 摩尔折射率: 83.6792 cm^3
• 极化性: 31.845034 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: 1.72
• LOG S: -5.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4