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

• ChemBase ID: 204244
• Molecular Formular: C26H31N3S
• Molecular Mass: 417.60944
• Monoisotopic Mass: 417.22386901
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1cccc2c1cccc2
• InChI: InChI=1S/C26H31N3S/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20-,21-,24-,25-/m1/s1
• InChIKey: JYFNVKBMCUQIFK-OVSMBABESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260154
• PubChem CID: 16401091

CALCULATED PROPERTIES

• Acid pKa: 9.0827675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6721216
• LogD (pH = 7.4): 2.9813197
• Log P: 4.2861094
• Molar Refractivity: 130.9399 cm^3
• Polarizability: 51.508183 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds