2-(8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid

• ChemBase编号: 705508
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H18N4O5S/c1-10-12(20-6-7-26-14(20)17-10)13(23)18-4-2-16(3-5-18)9-19(8-11(21)22)15(24)25-16/h6-7H,2-5,8-9H2,1H3,(H,21,22)
• InChIKey: IHAAFEDSMRWEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• IUPAC传统名: (8-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• 别名: {8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5982504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7347403
• LogD (pH = 7.4): -4.125778
• Log P: -1.0817822
• 摩尔折射率: 102.2043 cm^3
• 极化性: 34.386288 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.41
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3