5-cyclopropanecarbonyl-1'-(1H-indole-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 555363
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)[nH]cc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H25N5O2/c29-21(17-4-1-15-5-9-24-19(15)13-17)27-11-7-23(8-12-27)20-18(25-14-26-20)6-10-28(23)22(30)16-2-3-16/h1,4-5,9,13-14,16,24H,2-3,6-8,10-12H2,(H,25,26)
• InChIKey: LHHQXNBVKVQGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(1H-indole-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(1H-indole-6-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(1H-indol-6-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5957536
• LogD (pH = 7.4): 1.0382129
• Log P: 1.0503073
• Molar Refractivity: 113.5203 cm^3
• Polarizability: 44.047047 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.44
• LOG S: -2.52
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2