N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 496317
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C(N(Cc1cscc1)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C16H22N2O2S/c1-17(9-13-4-7-21-11-13)15(20)10-18-12-16(8-14(18)19)5-2-3-6-16/h4,7,11H,2-3,5-6,8-10,12H2,1H3
• InChIKey: JUBURSDSKLIBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.464771
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4357597
• LogD (pH = 7.4): 1.4357598
• Log P: 1.4357598
• 摩尔折射率: 82.8427 cm^3
• 极化性: 32.056156 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4