(2S,4R)-4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 725189
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1[C@H](C(=O)NCc2cc3c(OCCCO3)cc2)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H21N3O3/c16-11-7-12(17-9-11)15(19)18-8-10-2-3-13-14(6-10)21-5-1-4-20-13/h2-3,6,11-12,17H,1,4-5,7-9,16H2,(H,18,19)/t11-,12+/m1/s1
• InChIKey: KRYMGKJKHJZKBK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9952545
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.0586877
• LogD (pH = 7.4): -2.9283803
• Log P: -0.63742197
• Molar Refractivity: 78.194 cm^3
• Polarizability: 31.065567 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.34
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3