5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol

• ChemBase ID: 353569
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-19-8-6-16(9-18(19)23)20(24)22-12-15-5-7-17(13-22)21(11-15)10-14-3-2-4-14/h6,8-9,14-15,17,23H,2-5,7,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: NKORTYMQLMSGRP-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol
• IUPAC Traditional name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methoxyphenol
• Synonyms: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.905133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8464241
• LogD (pH = 7.4): 0.6212331
• Log P: 1.8212569
• Molar Refractivity: 97.7884 cm^3
• Polarizability: 37.723637 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.91
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4