(1S,2S,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one hydrochloride

• ChemBase ID: 205197
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: N12[C@H]([C@H]3[C@H]4[C@@H](C1)CCCN4CCC3)CC=CC2=O.Cl
• Canonical SMILES: O=C1C=CC[C@@H]2N1C[C@H]1CCCN3[C@H]1[C@H]2CCC3.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14;/h1,7,11-13,15H,2-6,8-10H2;1H/t11-,12+,13+,15-;/m1./s1
• InChIKey: XKQBZBHJAJDCNU-QXXRBTPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,17R)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one hydrochloride
• IUPAC Traditional name: (1S,2S,9R,17R)-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-en-6-one hydrochloride

Database IDs

• PubChem SID: 164261107
• PubChem CID: 52993977

CALCULATED PROPERTIES

• Acid pKa: 17.835543
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3666615
• LogD (pH = 7.4): -1.3124782
• Log P: 1.0737509
• Molar Refractivity: 72.5418 cm^3
• Polarizability: 27.934605 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds