7-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 834932
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H22N4O3/c1-27-14-4-2-3-12(7-14)15-10-24(11-16(15)21)20(26)13-5-6-17-18(8-13)23-19(25)9-22-17/h2-8,15-16,22H,9-11,21H2,1H3,(H,23,25)/t15-,16+/m1/s1
• InChIKey: YKAPQGNYKINNGV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866932
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6062527
• LogD (pH = 7.4): -1.2703371
• Log P: 0.28973007
• Molar Refractivity: 104.9185 cm^3
• Polarizability: 38.73391 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -3.4
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 3