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

• ChemBase ID: 605259
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1([C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C17H25N3O/c1-21-11-17-18-7-15(8-19-17)10-20-9-14-3-12-2-13(4-14)6-16(20)5-12/h7-8,12-14,16H,2-6,9-11H2,1H3/t12-,13+,14+,16-
• InChIKey: YXWHGHVYZHEURJ-NAMSHAPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0419794
• Log P: 2.0120435
• Molar Refractivity: 83.392 cm^3
• Polarizability: 32.503765 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74913645

供应商提供(Chembridge)

• Log P: 1.73
• LOG S: -1.77
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0