(2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 502136
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)CCCO2)N
• InChI: InChI=1S/C17H23N3O3/c1-2-19-16(21)14-9-13(18)10-20(14)17(22)12-5-6-15-11(8-12)4-3-7-23-15/h5-6,8,13-14H,2-4,7,9-10,18H2,1H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: KYVILGPRUJESCK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.087301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7269177
• LogD (pH = 7.4): -1.5248548
• Log P: 0.21272321
• Molar Refractivity: 87.1174 cm^3
• Polarizability: 33.469616 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.85
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3