(1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-one

• ChemBase ID: 126685
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: O=C1[C@@H]2Oc3c4c(ccc3OC)CC3N(CC[C@@]24[C@H]3[C@@H](CC)C1)CC1CC1
• Canonical SMILES: CC[C@H]1CC(=O)[C@H]2[C@]34[C@@H]1C(Cc1c4c(O2)c(cc1)OC)N(CC3)CC1CC1
• InChI: InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1
• InChIKey: JMPUQJQXECRLKY-MNABOLNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13R,16S,17R)-4-(cyclopropylmethyl)-16-ethyl-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18)-trien-14-one
• IUPAC Traditional name: codorphone
• Synonyms: Conorfone; Ketorfanol

Database IDs

• CAS Number: 79798-39-3; 72060-05-0
• PubChem SID: 162221015
• PubChem CID: 5490677; 172964
• Chemspider ID: 16736742; 151049
• Wikipedia Title: Ketorfanol; Conorfone

CALCULATED PROPERTIES

• Acid pKa: 18.448914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07507404
• LogD (pH = 7.4): 1.3203384
• Log P: 3.472469
• Molar Refractivity: 103.8363 cm^3
• Polarizability: 40.860126 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true