1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 328108
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(N1CCCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)N1CCCC1
• InChI: InChI=1S/C22H33N5O2/c1-2-18(25-10-3-4-11-25)21(29)26-13-8-22(9-14-26)19-17(23-15-24-19)7-12-27(22)20(28)16-5-6-16/h15-16,18H,2-14H2,1H3,(H,23,24)
• InChIKey: JWQITAPSQZLXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)butan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2-pyrrolidin-1-ylbutanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9717634
• LogD (pH = 7.4): -0.81503606
• Log P: 0.4859534
• Molar Refractivity: 111.7512 cm^3
• Polarizability: 43.16787 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.28
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4