2-(3-aminothiophene-2-carbonyl)-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 850282
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: N1(C(=O)c2c(ccs2)N)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1sccc1N)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H23N3O4S/c19-12-3-8-26-14(12)16(23)21-10-18(9-13(21)17(24)25)4-6-20(7-5-18)15(22)11-1-2-11/h3,8,11,13H,1-2,4-7,9-10,19H2,(H,24,25)
• InChIKey: OSXXRLDFIJZMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-aminothiophene-2-carbonyl)-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(3-aminothiophene-2-carbonyl)-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(3-amino-2-thienyl)carbonyl]-8-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1259623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29529607
• LogD (pH = 7.4): -1.9887443
• Log P: 1.0936986
• 摩尔折射率: 96.956 cm^3
• 极化性: 36.563698 Å^3
• 极化表面积: 103.94 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: 0.14
• LOG S: -3.38
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 3