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

• ChemBase ID: 185411
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: [C@@]12(C([C@@]3(CN(C(N(C3)C2)c2cc([N+](=O)[O-])ccc2)C1)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C16H21N3O3/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-4-3-5-12(6-11)19(21)22/h3-6,13-14,20H,7-10H2,1-2H3/t13?,14?,15-,16+
• InChIKey: LEAOVHVGIFLAFF-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241321
• PubChem CID: 711062

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8440738
• LogD (pH = 7.4): 1.9348813
• Log P: 1.936171
• Molar Refractivity: 82.9518 cm^3
• Polarizability: 32.092438 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds