(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

• ChemBase ID: 126823
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: Oc1ccc2c(c1)[C@@]13[C@H]([C@H](N(CC1)CC1CC1)C2)CCCC3
• Canonical SMILES: Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)CC1CC1
• InChI: InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1
• InChIKey: NLBUEDSBXVNAPB-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-trien-4-ol
• IUPAC Traditional name: cyclorphan
• Synonyms: Cyclorphan

Database IDs

• CAS Number: 4163-15-9
• PubChem SID: 162221150
• PubChem CID: 5359966
• CHEMBL: 49269
• Chemspider ID: 4514407
• Wikipedia Title: Cyclorphan

CALCULATED PROPERTIES

• Acid pKa: 9.966308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6396484
• LogD (pH = 7.4): 1.1493914
• Log P: 3.2500973
• Molar Refractivity: 90.0229 cm^3
• Polarizability: 35.1866 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true