(3S,4R)-4-(pyridin-3-yl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 697941
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c2c(nccc2)ccc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H19N3O2/c24-20(25)18-13-23(12-17(18)14-5-2-8-21-10-14)11-15-4-1-7-19-16(15)6-3-9-22-19/h1-10,17-18H,11-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: MFVAKAMALRGYFD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-3-yl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(pyridin-3-yl)-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-pyridin-3-yl-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2239833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6003317
• LogD (pH = 7.4): -0.59388083
• Log P: -0.59344375
• Molar Refractivity: 94.5586 cm^3
• Polarizability: 38.00465 Å^3
• Polar Surface Area: 66.32 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: 1.43
• LOG S: -3.62
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4