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

• ChemBase编号: 696472
• 分子式: C14H17ClN2O3S
• 平均质量: 328.81438
• 单一同位素质量: 328.06484109
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(ccs1)Cl
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C14H17ClN2O3S/c15-9-1-6-21-11(9)12(18)17-4-2-14(3-5-17)7-10(13(19)20)16-8-14/h1,6,10,16H,2-5,7-8H2,(H,19,20)
• InChIKey: JCOJAGWLAOELAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.813517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9846158
• LogD (pH = 7.4): -0.9846272
• Log P: -0.9845674
• 摩尔折射率: 80.0953 cm^3
• 极化性: 31.025608 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2