3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 728454
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(N3CCCC3)cc2)OC)CC1)N
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-23-15-10-13(4-5-14(15)20-7-2-3-8-20)11-19-9-6-17(18,12-19)16(21)22/h4-5,10H,2-3,6-9,11-12,18H2,1H3,(H,21,22)
• InChIKey: URDDVXHCNMNPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-(3-methoxy-4-pyrrolidin-1-ylbenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.53160053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4263679
• LogD (pH = 7.4): -1.2743635
• Log P: -1.274131
• Molar Refractivity: 89.6743 cm^3
• Polarizability: 34.510517 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -4.61
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5