5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 370781
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H25N5O2/c29-21(15-5-6-15)28-10-7-18-20(25-14-24-18)23(28)8-11-27(12-9-23)22(30)19-13-16-3-1-2-4-17(16)26-19/h1-4,13-15,26H,5-12H2,(H,24,25)
• InChIKey: DWJNFCZAKHNRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(1H-indole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(1H-indol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.038828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51575476
• LogD (pH = 7.4): 0.9582096
• Log P: 0.97030836
• Molar Refractivity: 113.3978 cm^3
• Polarizability: 44.05176 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: 0.07
• LOG S: -3.51
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2