1-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol

• ChemBase ID: 376816
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H29N3O3/c24-17-2-1-3-22(11-17)12-18-9-19(21-26-18)20(25)23-10-15-5-13-4-14(6-15)8-16(23)7-13/h9,13-17,24H,1-8,10-12H2/t13-,14+,15+,16-,17?
• InChIKey: SHYJKBNCYUHTCO-YUCXICBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: 1-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• Synonyms: 1-({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]isoxazol-5-yl}methyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0032962048
• LogD (pH = 7.4): 1.3272719
• Log P: 1.4595171
• Molar Refractivity: 98.9727 cm^3
• Polarizability: 37.876415 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.99
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3