(2S,4R)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 349455
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1c(nc2c(c1)ccc(c2)C)N1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc2ccc(cc2nc1N1CCOCC1)C)N
• InChI: InChI=1S/C21H29N5O2/c1-14-3-4-15-10-16(12-26-13-17(22)11-19(26)21(27)23-2)20(24-18(15)9-14)25-5-7-28-8-6-25/h3-4,9-10,17,19H,5-8,11-13,22H2,1-2H3,(H,23,27)/t17-,19+/m1/s1
• InChIKey: AQWPYNRLALTEJD-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.604684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8105295
• LogD (pH = 7.4): -0.6131882
• Log P: 1.3276106
• Molar Refractivity: 110.445 cm^3
• Polarizability: 43.59206 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4