(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 684257
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1c(=O)cc(c2c1cccc2)C)N)CC
• InChI: InChI=1S/C21H28N4O3/c1-4-23(5-2)21(28)18-11-15(22)12-24(18)20(27)13-25-17-9-7-6-8-16(17)14(3)10-19(25)26/h6-10,15,18H,4-5,11-13,22H2,1-3H3/t15-,18-/m0/s1
• InChIKey: UVGWWNYTBUSDBC-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-[(4-methyl-2-oxoquinolin-1(2H)-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8655279
• LogD (pH = 7.4): -1.6637163
• Log P: 0.07417892
• Molar Refractivity: 107.8364 cm^3
• Polarizability: 41.469467 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.98
• Polar Surface Area: 88.64 Å^2
• Rotatable Bonds: 5