2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol

• ChemBase ID: 425341
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC2(CCC1)CCNCC2
• Canonical SMILES: Clc1cc(ccc1O)CN1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H25ClN2O/c18-15-12-14(2-3-16(15)21)13-20-10-1-4-17(7-11-20)5-8-19-9-6-17/h2-3,12,19,21H,1,4-11,13H2
• InChIKey: XGFYTTHSVOMOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol
• IUPAC Traditional name: 2-chloro-4-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}phenol
• Synonyms: 2-chloro-4-(3,9-diazaspiro[5.6]dodec-9-ylmethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7861795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.018619
• LogD (pH = 7.4): 0.04904231
• Log P: 1.707832
• Molar Refractivity: 88.3833 cm^3
• Polarizability: 34.66338 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.76
• LOG S: -2.22
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2