2-[(3R,4S)-3-[3-(2-methoxyphenyl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 617694
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2c(OC)cccc2)C1)C(C)C)CC(=O)O
• Canonical SMILES: COc1ccccc1CCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-10-21(12-19(23)24)11-16(15)20-18(22)9-8-14-6-4-5-7-17(14)25-3/h4-7,13,15-16H,8-12H2,1-3H3,(H,20,22)(H,23,24)/t15-,16+/m1/s1
• InChIKey: GXHREJDUPXECRG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[3-(2-methoxyphenyl)propanamido]-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-isopropyl-4-[3-(2-methoxyphenyl)propanamido]pyrrolidin-1-yl]acetic acid
• Synonyms: ((3S*,4R*)-3-isopropyl-4-{[3-(2-methoxyphenyl)propanoyl]amino}-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7233068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7585454
• LogD (pH = 7.4): -0.76190674
• Log P: -0.758599
• Molar Refractivity: 95.385 cm^3
• Polarizability: 37.471462 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -5.83
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8