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

• ChemBase编号: 745869
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C(=O)O)C)CC2)cc(sc1)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2csc(c2)C)CCC1=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-12-9-14(10-25-12)16(22)19-7-5-18(6-8-19)4-3-15(21)20(11-18)13(2)17(23)24/h9-10,13H,3-8,11H2,1-2H3,(H,23,24)
• InChIKey: KFQGNDJXXKYKTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.76774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10453926
• LogD (pH = 7.4): -1.6480747
• Log P: 1.6288319
• 摩尔折射率: 94.8325 cm^3
• 极化性: 36.0494 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.2
• LOG S: -2.88
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3