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

• ChemBase ID: 203946
• Molecular Formular: C17H27N3S
• Molecular Mass: 305.48138
• Monoisotopic Mass: 305.19256888
• SMILES: N1([C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)C(=S)NC
• Canonical SMILES: CNC(=S)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C17H27N3S/c1-18-17(21)20-8-4-5-12-9-13-10-14(16(12)20)11-19-7-3-2-6-15(13)19/h9,13-16H,2-8,10-11H2,1H3,(H,18,21)/t13-,14+,15-,16-/m1/s1
• InChIKey: AVNJZKYCMSPOEY-QKPAOTATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259856
• PubChem CID: 11875839

CALCULATED PROPERTIES

• Acid pKa: 14.218327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.338087
• LogD (pH = 7.4): -0.033043932
• Log P: 2.0403192
• Molar Refractivity: 92.9313 cm^3
• Polarizability: 36.142216 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds