17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4-carboxamide

• ChemBase ID: 129375
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C1CC1CN1CCC23CC(=O)CCC2(O)C1Cc1ccc(C(=O)N)c(c31)O
• Canonical SMILES: O=C1CCC2(C3(C1)CCN(C2Cc1c3c(O)c(cc1)C(=O)N)CC1CC1)O
• InChI: InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
• InChIKey: RYIDHLJADOKWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-triene-4-carboxamide
• IUPAC Traditional name: 17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2,4,6-triene-4-carboxamide
• Synonyms: Samidorphan

Database IDs

• CAS Number: 852626-89-2
• PubChem SID: 162223669
• PubChem CID: 11667832; 11624889
• Wikipedia Title: Samidorphan

CALCULATED PROPERTIES

• Acid pKa: 7.8811445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4855962
• LogD (pH = 7.4): 0.124002516
• Log P: 0.45865405
• Molar Refractivity: 101.0398 cm^3
• Polarizability: 38.796593 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true