5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 365561
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1ncc(cc1Cl)C(=O)O)C
• InChI: InChI=1S/C15H20ClN3O2/c1-18(2)13-8-19(7-11(13)9-3-4-9)14-12(16)5-10(6-17-14)15(20)21/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,20,21)/t11-,13+/m1/s1
• InChIKey: FRXDRTXSEIDDKH-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7574053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.303035
• LogD (pH = 7.4): -0.30073234
• Log P: -0.2983429
• Molar Refractivity: 83.0537 cm^3
• Polarizability: 31.468718 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.8
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4