(5S,7R)-2-(4-methoxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 220155
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)(c1ccc(cc1)OC)C)C2)C)O)C
• Canonical SMILES: COc1ccc(cc1)C1(C)N2C[C@@]3(CN1C[C@](C2)([C@@H]3O)C)C
• InChI: InChI=1S/C18H26N2O2/c1-16-9-19-11-17(2,15(16)21)12-20(10-16)18(19,3)13-5-7-14(22-4)8-6-13/h5-8,15,21H,9-12H2,1-4H3/t15-,16-,17+,18?
• InChIKey: WSBXAJNKFATVHA-ADUSGHPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7R)-2-(4-methoxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,6s,7S)-2-(4-methoxyphenyl)-2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164276065
• PubChem CID: 17571994

CALCULATED PROPERTIES

• Acid pKa: 14.169623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4539983
• LogD (pH = 7.4): 2.0689468
• Log P: 2.0865784
• Molar Refractivity: 87.1121 cm^3
• Polarizability: 34.585052 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds