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

• ChemBase ID: 860611
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H29N5O/c26-15-18-13-25(14-19-11-22-16-23-19)10-5-20(18)3-8-24(9-4-20)12-17-1-6-21-7-2-17/h1-2,6-7,11,16,18,26H,3-5,8-10,12-15H2,(H,22,23)
• InChIKey: COUPSBCYYQRGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2083845
• LogD (pH = 7.4): -1.8518163
• Log P: 0.034832124
• Molar Refractivity: 103.4811 cm^3
• Polarizability: 40.146767 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: 0.45
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5