methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 852139
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)c2ncccc2OC)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ncccc1OC)N(C)C
• InChI: InChI=1S/C15H21N3O4/c1-17(2)10-8-11(15(20)22-4)18(9-10)14(19)13-12(21-3)6-5-7-16-13/h5-7,10-11H,8-9H2,1-4H3/t10-,11+/m1/s1
• InChIKey: IOBDGBJXWWBTGO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-(3-methoxypyridine-2-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-[(3-methoxypyridin-2-yl)carbonyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5035343
• LogD (pH = 7.4): -0.73026204
• Log P: 0.08442491
• Molar Refractivity: 80.0488 cm^3
• Polarizability: 31.141064 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.63
• LOG S: -1.98
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5