3-(pentan-2-yl)-8-(2,3,4-trifluorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 676184
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c(c(cc1)F)F)F)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C19H23F3N2O3/c1-3-4-12(2)24-11-19(27-18(24)26)7-9-23(10-8-19)17(25)13-5-6-14(20)16(22)15(13)21/h5-6,12H,3-4,7-11H2,1-2H3
• InChIKey: HUARXGLJCAHFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-(2,3,4-trifluorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-(2,3,4-trifluorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(2,3,4-trifluorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0650535
• LogD (pH = 7.4): 3.0650535
• Log P: 3.0650535
• 摩尔折射率: 93.1379 cm^3
• 极化性: 34.946102 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4