1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 469735
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]c(c(c1C)C(=O)O)C)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-11(2)6-8-19(18(25)26)7-5-9-21(10-19)16(22)15-12(3)14(17(23)24)13(4)20-15/h6,20H,5,7-10H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: ZSMWLNBPLMKKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1102135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83956414
• LogD (pH = 7.4): -3.7112725
• Log P: 2.6418672
• 摩尔折射率: 98.9437 cm^3
• 极化性: 36.6071 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 5