1-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 569821
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(C(=O)O)(CC1)O)c1c(ccs1)C
• Canonical SMILES: O=C(C1(CC1(C)C)c1sccc1C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-11-4-9-23-12(11)17(10-15(17,2)3)13(19)18-7-5-16(22,6-8-18)14(20)21/h4,9,22H,5-8,10H2,1-3H3,(H,20,21)
• InChIKey: IPRKEKKJJRBZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2,2-dimethyl-1-(3-methylthiophen-2-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-{[2,2-dimethyl-1-(3-methyl-2-thienyl)cyclopropyl]carbonyl}-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2139378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6187319
• LogD (pH = 7.4): -1.0996888
• Log P: 1.9242374
• 摩尔折射率: 87.058 cm^3
• 极化性: 33.794098 Å^3
• 极化表面积: 77.84 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: 1.6
• LOG S: -3.03
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3