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

• ChemBase ID: 593009
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(CC2)CCCn1nccc1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCCn1cccn1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H32N6O/c27-16-18-14-25(15-19-13-21-17-22-19)12-5-20(18)3-10-24(11-4-20)7-2-9-26-8-1-6-23-26/h1,6,8,13,17-18,27H,2-5,7,9-12,14-16H2,(H,21,22)
• InChIKey: WWBKNPZGYVDUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.686377
• LogD (pH = 7.4): -3.0343137
• Log P: -0.1824279
• Molar Refractivity: 118.8832 cm^3
• Polarizability: 41.459633 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -1.92
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 7