3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 495366
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc(sc1)NC)CCC2)C
• Canonical SMILES: CNc1scc(n1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H20N4O2S/c1-14-11-15-10(7-20-11)6-17-5-3-4-13(9-17)8-16(2)12(18)19-13/h7H,3-6,8-9H2,1-2H3,(H,14,15)
• InChIKey: DNIVCRDQYIROJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.68755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4972899
• LogD (pH = 7.4): 0.78062224
• Log P: 0.8945737
• 摩尔折射率: 77.9997 cm^3
• 极化性: 29.68522 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.24
• LOG S: -1.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3