(3R,5S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 774180
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCN2c3c(CC2)cccc3)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H32N4O2/c27-21(18-14-19(16-23-15-18)22(28)26-10-3-4-11-26)24-9-5-12-25-13-8-17-6-1-2-7-20(17)25/h1-2,6-7,18-19,23H,3-5,8-16H2,(H,24,27)/t18-,19+/m1/s1
• InChIKey: XOBVYEPVEFCYBW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.956354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2053921
• LogD (pH = 7.4): -0.67237324
• Log P: 0.887345
• Molar Refractivity: 111.5753 cm^3
• Polarizability: 42.612713 Å^3
• Polar Surface Area: 64.68 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: 1.27
• LOG S: -3.09
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6