(1S,2S,9S,10R)-N-(4-methoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 204226
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=S)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C23H31N3OS/c1-27-20-9-7-19(8-10-20)24-23(28)26-12-4-5-16-13-17-14-18(22(16)26)15-25-11-3-2-6-21(17)25/h7-10,13,17-18,21-22H,2-6,11-12,14-15H2,1H3,(H,24,28)/t17-,18+,21-,22-/m1/s1
• InChIKey: GABBENKYOSCVRA-GMQQQROESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260136
• PubChem CID: 11870896

CALCULATED PROPERTIES

• Acid pKa: 9.100665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52476317
• LogD (pH = 7.4): 1.8336928
• Log P: 3.147214
• Molar Refractivity: 120.9529 cm^3
• Polarizability: 46.410995 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds