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

• ChemBase ID: 437439
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cc3c(n1C)c(C)ccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-15-5-4-6-16-13-18(26(3)19(15)16)21(28)27-11-8-22(9-12-27)20-17(23-14-24-20)7-10-25(22)2/h4-6,13-14H,7-12H2,1-3H3,(H,23,24)
• InChIKey: FMIWHWPTWPBWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0830944
• LogD (pH = 7.4): 1.334077
• Log P: 1.7007152
• Molar Refractivity: 111.6653 cm^3
• Polarizability: 43.031326 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.82
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 1