N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 659131
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-16(2,19-13(21)12-5-3-10-25-12)14(22)20-8-4-6-17(7-9-20)11-18-15(23)24-17/h3,5,10H,4,6-9,11H2,1-2H3,(H,18,23)(H,19,21)
• InChIKey: RKHADEUSWIPUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-oxo-1-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}propan-2-yl)thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-oxo-2-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)ethyl]-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.898646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99928844
• LogD (pH = 7.4): 0.99928725
• Log P: 0.9992885
• 摩尔折射率: 92.8448 cm^3
• 极化性: 35.704166 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3