(2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-4-methylpentanamide

• ChemBase ID: 382061
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(C(=O)N[C@H](C(=O)N)CC(C)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N(C)C)C
• InChI: InChI=1S/C18H27N3O2/c1-12(2)9-15(16(19)22)20-17(23)18(21(3)4)10-13-7-5-6-8-14(13)11-18/h5-8,12,15H,9-11H2,1-4H3,(H2,19,22)(H,20,23)/t15-/m0/s1
• InChIKey: NXMAMEHFCZDKNC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}-4-methylpentanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-2-(dimethylamino)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.048652835
• LogD (pH = 7.4): 1.5788726
• Log P: 1.9197384
• Molar Refractivity: 91.2531 cm^3
• Polarizability: 35.636715 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -1.19
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4