(1R,2S,9S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

• ChemBase ID: 220381
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1([C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C18H29N3O/c1-2-19-18(22)21-9-5-6-13-10-14-11-15(17(13)21)12-20-8-4-3-7-16(14)20/h10,14-17H,2-9,11-12H2,1H3,(H,19,22)/t14-,15-,16-,17-/m1/s1
• InChIKey: IJYCRXOCPUMKBW-QBPKDAKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carboxamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carboxamide

Database IDs

• PubChem SID: 164276291
• PubChem CID: 17572196

CALCULATED PROPERTIES

• Acid pKa: 15.675237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8886563
• LogD (pH = 7.4): -0.6383085
• Log P: 1.5072576
• Molar Refractivity: 89.689 cm^3
• Polarizability: 34.59585 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds