N-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}thiophen-3-yl)acetamide

• ChemBase编号: 641778
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(20)17-12-4-9-24-13(12)14(21)19-7-3-5-16(6-8-19)10-18(2)15(22)23-16/h4,9H,3,5-8,10H2,1-2H3,(H,17,20)
• InChIKey: VGGLEJWQPROVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}thiophen-3-yl)acetamide
• IUPAC传统名: N-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carbonyl}thiophen-3-yl)acetamide
• 别名: N-{2-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)carbonyl]-3-thienyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.07606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.214428
• LogD (pH = 7.4): 1.2144194
• Log P: 1.2144281
• 摩尔折射率: 90.5938 cm^3
• 极化性: 33.867836 Å^3
• 极化表面积: 78.95 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: 1.08
• LOG S: -2.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2