2-[9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 741371
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(=O)N)CC2)sc(cc1)C
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C17H23N3O3S/c1-12-2-3-13(24-12)16(23)19-8-6-17(7-9-19)5-4-15(22)20(11-17)10-14(18)21/h2-3H,4-11H2,1H3,(H2,18,21)
• InChIKey: YPBIPMWAIZPBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: 2-[9-(5-methylthiophene-2-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: 2-{9-[(5-methyl-2-thienyl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.771519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38556436
• LogD (pH = 7.4): 0.38556448
• Log P: 0.38556445
• 摩尔折射率: 91.9449 cm^3
• 极化性: 34.890057 Å^3
• 极化表面积: 83.71 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: 0.26
• LOG S: -3.28
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3