2-methyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 448959
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COC(C(F)(F)F)c1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)COC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H23F3N2O3/c1-23-13-18(11-15(23)25)7-9-24(10-8-18)16(26)12-27-17(19(20,21)22)14-5-3-2-4-6-14/h2-6,17H,7-13H2,1H3
• InChIKey: CJIYUGVUJFKBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(2,2,2-trifluoro-1-phenylethoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.778564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4222533
• LogD (pH = 7.4): 1.4222534
• Log P: 1.4222534
• 摩尔折射率: 93.0067 cm^3
• 极化性: 35.245724 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5