[9-(pyridin-4-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 584879
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: N1(CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO)Cc1nccs1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1nccs1
• InChI: InChI=1S/C20H28N4OS/c25-16-18-14-24(15-19-22-8-12-26-19)11-5-20(18)3-9-23(10-4-20)13-17-1-6-21-7-2-17/h1-2,6-8,12,18,25H,3-5,9-11,13-16H2
• InChIKey: QPMDLGLZBRYTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(pyridin-4-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(pyridin-4-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(pyridin-4-ylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3274455
• LogD (pH = 7.4): -0.8834746
• Log P: 0.8037895
• Molar Refractivity: 105.5839 cm^3
• Polarizability: 41.107086 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -0.54
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5