(3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 589704
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(25)17-14-22(13-16(17)15-5-9-21-10-6-15)19(26)20(7-1-2-8-20)23-11-3-4-12-23/h5-6,9-10,16-17H,1-4,7-8,11-14H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DRGPUDZZUZQRNE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(pyridin-4-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-pyridinyl)-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9348683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4840689
• LogD (pH = 7.4): -1.3747033
• Log P: -1.372345
• Molar Refractivity: 97.7189 cm^3
• Polarizability: 38.12457 Å^3
• Polar Surface Area: 73.74 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: 1.38
• LOG S: -1.69
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4