8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 480036
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C(c1csc(n1)C)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C12H15N3O3S/c1-8-14-9(6-19-8)10(16)15-4-2-12(3-5-15)7-13-11(17)18-12/h6H,2-5,7H2,1H3,(H,13,17)
• InChIKey: IPYZFLIJWNNBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.209975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15949766
• LogD (pH = 7.4): -0.15950061
• Log P: -0.15949462
• 摩尔折射率: 68.5767 cm^3
• 极化性: 26.209234 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.62
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 1