N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 478863
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H21NO3S/c17-14(9-12-2-8-20-11-12)16-13-1-5-19-15(10-13)3-6-18-7-4-15/h2,8,11,13H,1,3-7,9-10H2,(H,16,17)
• InChIKey: OHEFSGDYCTVGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(thiophen-3-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.445146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6543104
• LogD (pH = 7.4): 0.6543104
• Log P: 0.6543104
• 摩尔折射率: 78.0309 cm^3
• 极化性: 30.405512 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.98
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3