2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 348395
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CC[C@@H](CC1)O)nc[nH]2
• InChI: InChI=1S/C20H30N4O4/c1-28-12-17(26)24-9-6-16-18(22-13-21-16)20(24)7-10-23(11-8-20)19(27)14-2-4-15(25)5-3-14/h13-15,25H,2-12H2,1H3,(H,21,22)/t14-,15+
• InChIKey: AOJVKLGSFJYPII-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: cis-4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.584304
• LogD (pH = 7.4): -1.1418569
• Log P: -1.1297632
• Molar Refractivity: 103.6892 cm^3
• Polarizability: 40.052994 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -3.09
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 3