ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase ID: 411693
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O3/c1-2-29-22(28)26-11-9-16(10-12-26)24-19-7-8-20(19)25-21(27)13-15-14-23-18-6-4-3-5-17(15)18/h3-6,14,16,19-20,23-24H,2,7-13H2,1H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: TWXGNFGAGLGSRW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1R,2S)-2-[2-(1H-indol-3-yl)acetamido]cyclobutyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-({(1R*,2S*)-2-[(1H-indol-3-ylacetyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419001
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6721742
• LogD (pH = 7.4): -0.6765683
• Log P: 1.5172173
• Molar Refractivity: 110.8713 cm^3
• Polarizability: 44.486057 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.74
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7