(2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 537803
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)NCc1c(N2CCOCC2)nccc1)N
• Canonical SMILES: O=C([C@@H](Cc1c[nH]c2c1cccc2)N)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c22-18(12-16-14-24-19-6-2-1-5-17(16)19)21(27)25-13-15-4-3-7-23-20(15)26-8-10-28-11-9-26/h1-7,14,18,24H,8-13,22H2,(H,25,27)/t18-/m1/s1
• InChIKey: DXXFSCGYFPCPBJ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide
• Synonyms: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-D-tryptophanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.194 cm^3
• Polarizability: 42.794804 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.207255
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.439337
• LogD (pH = 7.4): 0.8987811
• Log P: 1.5839121

供应商提供(Chembridge)

• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.55