[9-(1H-imidazol-4-ylmethyl)-3-(5-methoxyfuran-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 616905
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]cn1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C20H28N4O4/c1-27-18-3-2-17(28-18)19(26)24-9-6-20(15(11-24)13-25)4-7-23(8-5-20)12-16-10-21-14-22-16/h2-3,10,14-15,25H,4-9,11-13H2,1H3,(H,21,22)
• InChIKey: VYXADIHTRVSVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(1H-imidazol-4-ylmethyl)-3-(5-methoxyfuran-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(1H-imidazol-4-ylmethyl)-3-(5-methoxyfuran-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(1H-imidazol-4-ylmethyl)-3-(5-methoxy-2-furoyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0514235
• LogD (pH = 7.4): -1.2238421
• Log P: -0.3990334
• Molar Refractivity: 104.0745 cm^3
• Polarizability: 39.960003 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.33
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 5