[3-(1H-imidazol-4-ylmethyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 316243
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(Cc1c(OC)cccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccccc1OC)Cc1c[nH]cn1
• InChI: InChI=1S/C22H32N4O2/c1-28-21-5-3-2-4-18(21)13-25-9-6-22(7-10-25)8-11-26(14-19(22)16-27)15-20-12-23-17-24-20/h2-5,12,17,19,27H,6-11,13-16H2,1H3,(H,23,24)
• InChIKey: VHBIXRPFXPYENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-4-ylmethyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(1H-imidazol-4-ylmethyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [3-(1H-imidazol-4-ylmethyl)-9-(2-methoxybenzyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9073305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.08198
• LogD (pH = 7.4): -0.872382
• Log P: 1.0948333
• Molar Refractivity: 112.1012 cm^3
• Polarizability: 43.56438 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.44
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6