(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane

• ChemBase ID: 204850
• Molecular Formular: C20H35N3
• Molecular Mass: 317.512
• Monoisotopic Mass: 317.28309814
• SMILES: [C@@]12(CN3[C@H]([C@H](C2)C[C@@H]2[C@H]1NCCC2)CCCC3)[C@@H]1NCCCC1
• Canonical SMILES: C1CC[C@@H](NC1)[C@]12C[C@H](C[C@@H]3[C@H]2NCCC3)[C@H]2N(C1)CCCC2
• InChI: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16+,17+,18-,19-,20+/m1/s1
• InChIKey: YUKCLPPRYNXRAF-YRIPFXIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane
• IUPAC Traditional name: (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane

Database IDs

• PubChem SID: 164260760
• PubChem CID: 16401227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.446501
• LogD (pH = 7.4): -2.4589224
• Log P: 2.4254148
• Molar Refractivity: 95.39 cm^3
• Polarizability: 38.53138 Å^3
• Polar Surface Area: 27.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds