(3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 523915
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1(C(=O)Nc2cc3c(cc2C)OCCO3)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H28N4O4/c1-13-9-17-18(27-8-7-26-17)10-14(13)20-19(25)23-11-15(16(24)12-23)22-5-3-21(2)4-6-22/h9-10,15-16,24H,3-8,11-12H2,1-2H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: JTCLJPCEOHPPIJ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-hydroxy-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560636
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8872849
• LogD (pH = 7.4): -0.13850503
• Log P: 0.47498798
• Molar Refractivity: 103.1226 cm^3
• Polarizability: 39.39578 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.53
• LOG S: -2.8
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 2