N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase ID: 857333
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C12(C(C(=O)N(Cc3cnccc3)Cc3ccc(cc3)O)C1)CC2
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CC21CC2)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O2/c22-16-5-3-14(4-6-16)12-21(13-15-2-1-9-20-11-15)18(23)17-10-19(17)7-8-19/h1-6,9,11,17,22H,7-8,10,12-13H2
• InChIKey: KMBWAEUVIBGVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• Synonyms: N-(4-hydroxybenzyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.488857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1756022
• LogD (pH = 7.4): 2.2433949
• Log P: 2.2479088
• Molar Refractivity: 87.9292 cm^3
• Polarizability: 34.103268 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -0.66
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5