2-({3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 526699
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-27-18-8-4-7-17(20(18)28-2)15-9-10-23(13-15)21(26)14-5-3-6-16(11-14)22-12-19(24)25/h3-8,11,15,22H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: JJZJUVHHVJNVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.361999
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07365732
• LogD (pH = 7.4): -1.4402719
• Log P: 1.1140088
• Molar Refractivity: 106.2422 cm^3
• Polarizability: 39.792355 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.35
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7