(1R,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

• ChemBase ID: 192616
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: N12C[C@H]3[C@H]4N(C[C@H]([C@H]1CCCC2=O)C3)CC[C@@H](C4)O
• Canonical SMILES: O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2
• InChI: InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11+,12+,13-,14+/m1/s1
• InChIKey: JVYKIBAJVKEZSQ-HTOAHKCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecan-6-one
• IUPAC Traditional name: (1R,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecan-6-one

Database IDs

• PubChem SID: 164248526
• PubChem CID: 5320258

CALCULATED PROPERTIES

• Acid pKa: 15.169456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7580385
• LogD (pH = 7.4): -2.288237
• Log P: -0.45637923
• Molar Refractivity: 73.0308 cm^3
• Polarizability: 28.8029 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds