{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]furan-2-yl}methanol

• ChemBase ID: 343993
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C16H23NO2/c18-10-16-2-1-15(19-16)9-17-8-13-4-11-3-12(5-13)7-14(17)6-11/h1-2,11-14,18H,3-10H2/t11-,12+,13+,14-
• InChIKey: BXKTWIMTUMAKCC-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]furan-2-yl}methanol
• Synonyms: {5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.477302
• LogD (pH = 7.4): -0.26267722
• Log P: 1.9285634
• Molar Refractivity: 74.7342 cm^3
• Polarizability: 29.240894 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -2.23
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3