1-(3-methoxypropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 480360
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: N1(C(=O)c2[nH]ccc2)CC(C(=O)O)CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC(C1)C(=O)O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C15H23N3O4/c1-22-9-3-6-17-7-8-18(11-12(10-17)15(20)21)14(19)13-4-2-5-16-13/h2,4-5,12,16H,3,6-11H2,1H3,(H,20,21)
• InChIKey: YDGKXPHBTSSBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxypropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-methoxypropyl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4677162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9294574
• LogD (pH = 7.4): -2.9474077
• Log P: -2.927783
• Molar Refractivity: 82.366 cm^3
• Polarizability: 31.354208 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.55
• LOG S: -1.44
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6