2-(butylsulfanyl)cyclohexyl 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoate hydrochloride

• ChemBase ID: 188621
• Molecular Formular: C24H37ClN2O3S
• Molecular Mass: 469.08018
• Monoisotopic Mass: 468.22134173
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)OC2C(SCCCC)CCCC2)cccc1=O.Cl
• Canonical SMILES: CCCCSC1CCCCC1OC(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C24H36N2O3S.ClH/c1-2-3-13-30-22-9-5-4-8-21(22)29-24(28)11-12-25-15-18-14-19(17-25)20-7-6-10-23(27)26(20)16-18;/h6-7,10,18-19,21-22H,2-5,8-9,11-17H2,1H3;1H/t18-,19-,21?,22?;/m0./s1
• InChIKey: CMSFSLADFKMMER-WPOKCWNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)cyclohexyl 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoate hydrochloride
• IUPAC Traditional name: 2-(butylsulfanyl)cyclohexyl 3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanoate hydrochloride

Database IDs

• PubChem SID: 164244531
• PubChem CID: 52993615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5822471
• LogD (pH = 7.4): 2.348292
• Log P: 3.3652194
• Molar Refractivity: 124.8804 cm^3
• Polarizability: 48.097176 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds