2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 657693
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(Cc3c(onc3C)C)C(=O)C2)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3S/c1-11-13(12(2)26-21-11)8-23-10-18(7-15(23)24)3-5-22(6-4-18)17-20-14(9-27-17)16(19)25/h9H,3-8,10H2,1-2H3,(H2,19,25)
• InChIKey: YDHYSBLXQFYSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{2-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52070385
• LogD (pH = 7.4): 0.52074724
• Log P: 0.5207478
• 摩尔折射率: 102.2316 cm^3
• 极化性: 37.65379 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.69
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4