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

• ChemBase ID: 220178
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: C(=O)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)C
• InChI: InChI=1S/C19H31N3O/c1-13(2)20-19(23)22-9-5-6-14-10-15-11-16(18(14)22)12-21-8-4-3-7-17(15)21/h10,13,15-18H,3-9,11-12H2,1-2H3,(H,20,23)/t15-,16-,17-,18-/m1/s1
• InChIKey: ASOMGODJEYJOFE-BRSBDYLESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276088
• PubChem CID: 17572012

CALCULATED PROPERTIES

• Acid pKa: 15.596681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4720818
• LogD (pH = 7.4): -0.22173351
• Log P: 1.9238327
• Molar Refractivity: 94.1078 cm^3
• Polarizability: 36.438503 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