8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 397458
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNC(=O)O2)Cc1csc(n1)C
• InChI: InChI=1S/C13H17N3O3S/c1-9-15-10(7-20-9)6-11(17)16-4-2-13(3-5-16)8-14-12(18)19-13/h7H,2-6,8H2,1H3,(H,14,18)
• InChIKey: HJROPFNWPAQWEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.498155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1806866
• LogD (pH = 7.4): -0.17934942
• Log P: -0.17932923
• 摩尔折射率: 72.6281 cm^3
• 极化性: 28.217115 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2