2-{[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 595621
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(NCC1CN(CC1)CCCOC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-25-9-3-7-21-8-6-14(13-21)11-20-18(24)15-4-2-5-16(10-15)19-12-17(22)23/h2,4-5,10,14,19H,3,6-9,11-13H2,1H3,(H,20,24)(H,22,23)
• InChIKey: PRUKVCOVORDGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({3-[({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0680757
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.696757
• LogD (pH = 7.4): -2.6388144
• Log P: -2.6372504
• Molar Refractivity: 97.7897 cm^3
• Polarizability: 36.589867 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.73
• LOG S: -1.58
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 10