(2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 745887
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(cc1C)C)NC(=O)CN(C)C
• InChI: InChI=1S/C19H29N5O3/c1-6-20-18(26)16-8-14(22-17(25)11-23(4)5)10-24(16)19(27)15-9-21-13(3)7-12(15)2/h7,9,14,16H,6,8,10-11H2,1-5H3,(H,20,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: INYBCKAJURUJEO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[2-(dimethylamino)acetamido]-1-(4,6-dimethylpyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(N,N-dimethylglycyl)amino]-1-[(4,6-dimethylpyridin-3-yl)carbonyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1917582
• LogD (pH = 7.4): -1.3350893
• Log P: -0.9765985
• Molar Refractivity: 103.0922 cm^3
• Polarizability: 39.300385 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.73
• LOG S: -1.77
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 6