(2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 740148
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN1CCOCC1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-21-19(26)17-10-16(13-24(17)12-15-4-3-5-20-11-15)22-18(25)14-23-6-8-27-9-7-23/h3-5,11,16-17H,2,6-10,12-14H2,1H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: XDDSNYJEAVJOLI-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[2-(morpholin-4-yl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(morpholin-4-ylacetyl)amino]-1-(pyridin-3-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2525864
• LogD (pH = 7.4): -1.2347953
• Log P: -1.1964861
• Molar Refractivity: 102.2049 cm^3
• Polarizability: 39.932796 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.37
• LOG S: -0.78
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7