5-cyclobutanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 492305
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1c[nH]cc1)CC2
• Canonical SMILES: O=C(c1cc[nH]c1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c26-18(15-4-8-21-12-15)24-10-6-20(7-11-24)17-16(22-13-23-17)5-9-25(20)19(27)14-2-1-3-14/h4,8,12-14,21H,1-3,5-7,9-11H2,(H,22,23)
• InChIKey: IRSFFSGYMRSZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(1H-pyrrol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021443853
• LogD (pH = 7.4): 0.4639037
• Log P: 0.475998
• Molar Refractivity: 101.7936 cm^3
• Polarizability: 38.423958 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: -0.38
• LOG S: -2.87
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 2