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

• ChemBase ID: 500480
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c(noc1CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H25N3O3/c1-26-21(25)17-4-2-16(3-5-17)20-22-19(27-23-20)12-24-11-15-7-13-6-14(8-15)10-18(24)9-13/h2-5,13-15,18H,6-12H2,1H3/t13-,14+,15+,18-
• InChIKey: XJUWERSNQHAUAU-OUPMTCJGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9425606
• LogD (pH = 7.4): 2.6735492
• Log P: 4.0577216
• Molar Refractivity: 113.0294 cm^3
• Polarizability: 39.734806 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.78
• LOG S: -4.1
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4