2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 576323
• 分子式: C18H26F3N3O2
• 平均质量: 373.4131496
• 单一同位素质量: 373.19771175
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)CCCC(F)(F)F)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CCCC(F)(F)F
• InChI: InChI=1S/C18H26F3N3O2/c1-13-15(14(2)26-22-13)11-24-12-17(10-16(24)25)5-8-23(9-6-17)7-3-4-18(19,20)21/h3-12H2,1-2H3
• InChIKey: XMQCMZLNJHMYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-(4,4,4-trifluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4762182
• LogD (pH = 7.4): 0.22264044
• Log P: 1.5641547
• 摩尔折射率: 93.0019 cm^3
• 极化性: 34.38946 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6