(5s,7s)-2-[4-(dimethylamino)phenyl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 184427
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccc(N(C)C)cc1)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H27N3O/c1-17-9-20-11-18(2,16(17)22)12-21(10-17)15(20)13-5-7-14(8-6-13)19(3)4/h5-8,15-16,22H,9-12H2,1-4H3/t15?,16?,17-,18+
• InChIKey: QSUTWAFUDBMSAA-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240337
• PubChem CID: 781138

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3350488
• LogD (pH = 7.4): 2.0789316
• Log P: 2.1042306
• Molar Refractivity: 90.0557 cm^3
• Polarizability: 35.05546 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds