2-{3-oxo-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 695532
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C18H22F3N3O2/c19-13-2-1-12(16(20)17(13)21)9-23-7-5-18(6-8-23)4-3-15(26)24(11-18)10-14(22)25/h1-2H,3-11H2,(H2,22,25)
• InChIKey: PYCNBVANIPCGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{3-oxo-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[3-oxo-9-(2,3,4-trifluorobenzyl)-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.040543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68209445
• LogD (pH = 7.4): 0.73043746
• Log P: 0.8983324
• 摩尔折射率: 90.3188 cm^3
• 极化性: 34.093784 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4