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

• ChemBase编号: 792840
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2cscc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3S/c1-13-16(14(2)25-20-13)10-22-12-19(9-17(22)23)4-6-21(7-5-19)18(24)15-3-8-26-11-15/h3,8,11H,4-7,9-10,12H2,1-2H3
• InChIKey: BCOWWCGSGUVIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(3-thienylcarbonyl)-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): 0.9115621
• LogD (pH = 7.4): 0.91160434
• Log P: 0.9116049
• 摩尔折射率: 100.3925 cm^3
• 极化性: 37.326843 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.74
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3