(9R)-10-(2-chloroethyl)-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol

• ChemBase ID: 126528
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: C1CN([C@@H]2Cc3c(c4c2c1ccc4)c(c(cc3)O)O)CCCl
• Canonical SMILES: ClCCN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O
• InChI: InChI=1S/C18H18ClNO2/c19-7-9-20-8-6-11-2-1-3-13-16(11)14(20)10-12-4-5-15(21)18(22)17(12)13/h1-5,14,21-22H,6-10H2/t14-/m1/s1
• InChIKey: RMKWDBUEXHJPRZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-10-(2-chloroethyl)-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol
• IUPAC Traditional name: chloroethylnorapomorphine
• Synonyms: (-)-N-(2-Chloroethyl)-norapomorphine; Chloroethylnorapomorphine

Database IDs

• CAS Number: 75946-94-0
• PubChem SID: 162220860
• PubChem CID: 156376
• CHEMBL: 283871
• Chemspider ID: 137707
• Wikipedia Title: Chloroethylnorapomorphine

CALCULATED PROPERTIES

• Acid pKa: 6.4440966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2935731
• LogD (pH = 7.4): 3.2329693
• Log P: 3.7587712
• Molar Refractivity: 89.3314 cm^3
• Polarizability: 35.25893 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true