(2S,4R)-4-amino-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 790157
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cc2OCCOc2cc1Cl)N
• InChI: InChI=1S/C17H22ClN3O4/c1-2-20-17(23)13-7-11(19)9-21(13)16(22)6-10-5-14-15(8-12(10)18)25-4-3-24-14/h5,8,11,13H,2-4,6-7,9,19H2,1H3,(H,20,23)/t11-,13+/m1/s1
• InChIKey: NEIJHHJURKKVQB-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9564314
• LogD (pH = 7.4): -1.7546369
• Log P: -0.016720116
• Molar Refractivity: 92.5572 cm^3
• Polarizability: 36.374542 Å^3
• Polar Surface Area: 93.89 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: 0.79
• LOG S: -2.56
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4