methyl (2S)-2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}-4-methylpentanoate

• ChemBase ID: 697056
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: C1(C(=O)N[C@H](C(=O)OC)CC(C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N[C@H](C(=O)OC)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-5-25-10-12-26(13-11-25)23(15-18-8-6-7-9-19(18)16-23)22(28)24-20(14-17(2)3)21(27)29-4/h6-9,17,20H,5,10-16H2,1-4H3,(H,24,28)/t20-/m0/s1
• InChIKey: JVYIJWGQHMTKOW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]formamido}-4-methylpentanoate
• Synonyms: methyl N-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-L-leucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.564391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8047963
• LogD (pH = 7.4): 2.5344431
• Log P: 3.0765026
• Molar Refractivity: 114.9987 cm^3
• Polarizability: 45.199924 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -3.19
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5