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

• ChemBase ID: 220019
• Molecular Formular: C19H29N3S
• Molecular Mass: 331.51866
• Monoisotopic Mass: 331.20821894
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)NC1CC1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)NC1CC1
• InChI: InChI=1S/C19H29N3S/c23-19(20-16-6-7-16)22-9-3-4-13-10-14-11-15(18(13)22)12-21-8-2-1-5-17(14)21/h10,14-18H,1-9,11-12H2,(H,20,23)/t14-,15-,17-,18-/m1/s1
• InChIKey: PGSDIRMFGYBOJM-JOCBIADPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275929
• PubChem CID: 17571880

CALCULATED PROPERTIES

• Acid pKa: 14.012015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8725216
• LogD (pH = 7.4): 0.43252078
• Log P: 2.5058837
• Molar Refractivity: 100.1425 cm^3
• Polarizability: 39.096752 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds