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

• ChemBase ID: 442177
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H32N4O2/c1-2-23-3-5-24(6-4-23)14-19-12-20(22-27-19)21(26)25-13-17-8-15-7-16(9-17)11-18(25)10-15/h12,15-18H,2-11,13-14H2,1H3/t15-,16+,17+,18-
• InChIKey: YCBUJRJLFKBNSQ-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38986987
• LogD (pH = 7.4): 1.341151
• Log P: 1.8879821
• Molar Refractivity: 106.2679 cm^3
• Polarizability: 40.60192 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: -3.17
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4