{5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-ylmethyl]-2-ethoxyphenyl}methanol

• ChemBase ID: 838151
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H29NO2/c1-2-23-20-8-3-14(9-17(20)13-22)10-21-11-18-15-4-5-16(7-6-15)19(18)12-21/h3,8-9,15-16,18-19,22H,2,4-7,10-13H2,1H3/t15-,16+,18-,19+
• InChIKey: PIGZAIFDEODXJJ-AMBYYYRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-2-ethoxyphenyl}methanol
• IUPAC Traditional name: {5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-ylmethyl]-2-ethoxyphenyl}methanol
• Synonyms: {5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylmethyl]-2-ethoxyphenyl}methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.74442 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.673593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43248788
• LogD (pH = 7.4): 0.55270004
• Log P: 3.0178964
• Molar Refractivity: 93.8074 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.41