3-(cyclopropylmethyl)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 574201
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: C1(CN(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC1CC1
• InChI: InChI=1S/C19H21N3O5/c23-15-16(24)21-14-8-12(4-5-13(14)20-15)17(25)22-7-1-6-19(10-22,18(26)27)9-11-2-3-11/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,23)(H,21,24)(H,26,27)
• InChIKey: JNKLDDUYOVTYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9320924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.14773506
• LogD (pH = 7.4): -1.7706239
• Log P: 1.4270618
• Molar Refractivity: 98.4843 cm^3
• Polarizability: 36.099144 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.24
• LOG S: -3.42
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 4