(3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 543107
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCOCC1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H26N2O5/c1-25-17-5-3-2-4-14(17)15-12-21(13-16(15)19(23)24)18(22)6-7-20-8-10-26-11-9-20/h2-5,15-16H,6-13H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NULBNWIGABGQEJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(morpholin-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8737464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1836472
• LogD (pH = 7.4): -2.5308015
• Log P: -2.1957245
• Molar Refractivity: 96.1189 cm^3
• Polarizability: 37.46656 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.6
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6