(3R,5S)-5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol

• ChemBase ID: 487792
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H27N5O3/c25-13-9-15(20-10-13)18(27)23-7-4-19(5-8-23)16-14(21-11-22-16)3-6-24(19)17(26)12-1-2-12/h11-13,15,20,25H,1-10H2,(H,21,22)/t13-,15+/m1/s1
• InChIKey: IJCJTMPAHDOARX-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.4747443
• LogD (pH = 7.4): -3.6708038
• Log P: -1.9241226
• Molar Refractivity: 98.5018 cm^3
• Polarizability: 38.307686 Å^3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.74
• LOG S: -1.75
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 2