(3S,4S)-1-(1H-indole-2-carbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 417009
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c28-20-15-27(22(29)18-13-16-5-1-2-6-17(16)24-18)14-19(20)25-9-11-26(12-10-25)21-7-3-4-8-23-21/h1-8,13,19-20,24,28H,9-12,14-15H2/t19-,20-/m0/s1
• InChIKey: UHOAXCYJIWCRRB-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-indole-2-carbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1H-indole-2-carbonyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-indol-2-ylcarbonyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3697781
• LogD (pH = 7.4): 1.6113453
• Log P: 1.6815779
• Molar Refractivity: 112.2818 cm^3
• Polarizability: 43.6277 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -2.94
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3