(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane; sulfuric acid

• ChemBase ID: 181332
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: S(=O)(=O)(O)O.N12[C@@H]([C@H]3CN4C([C@@H](C1)C3)CCCC4)CCCC2
• Canonical SMILES: C1CCC2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2.OS(=O)(=O)O
• InChI: InChI=1S/C15H26N2.H2O4S/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4/h12-15H,1-11H2;(H2,1,2,3,4)/t12?,13?,14-,15?;/m1./s1
• InChIKey: FCEHFCFHANDXMB-IKHDNZMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9R)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane; sulfuric acid
• IUPAC Traditional name: (1R,2R,9R)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane; sulfuric acid

Database IDs

• PubChem SID: 164237242
• PubChem CID: 52993170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3671618
• LogD (pH = 7.4): -0.38936847
• Log P: 2.0278275
• Molar Refractivity: 71.823 cm^3
• Polarizability: 28.518066 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Genuine Natural Compounds