N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 591474
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C17H25N3O2S/c1-13(16-18-8-9-23-16)19(2)15(22)11-20-12-17(10-14(20)21)6-4-3-5-7-17/h8-9,13H,3-7,10-12H2,1-2H3
• InChIKey: WHUWMUSAWVVLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: N-methyl-2-(3-oxo-2-azaspiro[4.5]dec-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.40976
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4004426
• LogD (pH = 7.4): 1.4006078
• Log P: 1.40061
• 摩尔折射率: 89.3672 cm^3
• 极化性: 34.878872 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4