(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 554124
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13(23)21-8-6-14(7-9-21)19(24)22-11-17(18(12-22)20(25)26)15-4-3-5-16(10-15)27-2/h3-5,10,14,17-18H,6-9,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: KXQJIFLLQLTFPH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2491255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0161765
• LogD (pH = 7.4): -2.7433035
• Log P: 0.25613895
• Molar Refractivity: 98.9135 cm^3
• Polarizability: 38.310486 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.9
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4