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

• ChemBase编号: 793220
• 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)c2sccc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(c1cccs1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3S/c1-13-15(14(2)25-20-13)11-22-12-19(10-17(22)23)5-7-21(8-6-19)18(24)16-4-3-9-26-16/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: KTGFJLUJRYWAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(2-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): 1.0440016
• LogD (pH = 7.4): 1.0440438
• Log P: 1.0440443
• 摩尔折射率: 100.1766 cm^3
• 极化性: 37.332188 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: 1.16
• LOG S: -2.91
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3