1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 216771
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1([C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)C(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C25H34N2O2/c1-29-22-10-7-18(8-11-22)9-12-24(28)27-14-4-5-19-15-20-16-21(25(19)27)17-26-13-3-2-6-23(20)26/h7-8,10-11,15,20-21,23,25H,2-6,9,12-14,16-17H2,1H3/t20-,21-,23+,25+/m0/s1
• InChIKey: KCWFPVHEPZVJLF-JKBGKOONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-3-(4-methoxyphenyl)propan-1-one

Database IDs

• PubChem SID: 164272681
• PubChem CID: 16406978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.020406067
• LogD (pH = 7.4): 1.208717
• Log P: 3.3815563
• Molar Refractivity: 117.1531 cm^3
• Polarizability: 45.581116 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds