6-[(3S,4R)-3-(propan-2-yl)-4-(2-propoxyacetamido)pyrrolidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 378977
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(c2nc(C(=O)O)ccc2)C[C@@H]([C@H](C1)NC(=O)COCCC)C(C)C
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-4-8-25-11-17(22)20-15-10-21(9-13(15)12(2)3)16-7-5-6-14(19-16)18(23)24/h5-7,12-13,15H,4,8-11H2,1-3H3,(H,20,22)(H,23,24)/t13-,15+/m1/s1
• InChIKey: CRFSSIJNLNWMOT-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-(propan-2-yl)-4-(2-propoxyacetamido)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(3S,4R)-3-isopropyl-4-(2-propoxyacetamido)pyrrolidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-{(3S*,4R*)-3-isopropyl-4-[(propoxyacetyl)amino]-1-pyrrolidinyl}-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.51
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 2.06

JChem

• Molar Refractivity: 94.7796 cm^3
• Polarizability: 36.216667 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 1.7271084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34715712
• LogD (pH = 7.4): -0.21108058
• Log P: 0.3632086