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

• ChemBase ID: 696613
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: n1c(c[nH]c1)CN1CCC2(C(CN(Cc3nccs3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1nc[nH]c1)Cc1nccs1
• InChI: InChI=1S/C18H27N5OS/c24-13-15-10-23(12-17-20-4-8-25-17)7-3-18(15)1-5-22(6-2-18)11-16-9-19-14-21-16/h4,8-9,14-15,24H,1-3,5-7,10-13H2,(H,19,21)
• InChIKey: BVRGYUQQHMLDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8246565
• LogD (pH = 7.4): -1.3035511
• Log P: -0.015536216
• Molar Refractivity: 100.1734 cm^3
• Polarizability: 38.831154 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: 0.2
• LOG S: -1.0
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5