N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 422082
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-21(2)18(24)22-9-7-12(8-10-22)17(23)20-15-11-13-5-3-4-6-14(13)16(15)19/h3-6,12,15-16H,7-11,19H2,1-2H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: UESKGWBTFDWMJP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7091866
• LogD (pH = 7.4): -1.2267296
• Log P: 0.10762645
• Molar Refractivity: 93.0426 cm^3
• Polarizability: 36.04553 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.87
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2