methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate hydrochloride

• ChemBase ID: 183394
• Molecular Formular: C21H27ClN2O2
• Molecular Mass: 374.90428
• Monoisotopic Mass: 374.17610579
• SMILES: [C@]123[C@@]4([C@@H]5[C@]([C@H]3C)(C[C@H]1C(=O)OC)CCCN5CC4)c1c(N2)cccc1.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CCC2)cccc1)C.Cl
• InChI: InChI=1S/C21H26N2O2.ClH/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2;/h3-4,6-7,13,15,18,22H,5,8-12H2,1-2H3;1H/t13-,15+,18+,19+,20-,21-;/m1./s1
• InChIKey: HKCQRDVAXWQNQQ-AELGTHOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-triene-10-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,9R,10R,12S,19S,20R)-20-methyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-triene-10-carboxylate hydrochloride

Database IDs

• PubChem SID: 164239304
• PubChem CID: 52993305

CALCULATED PROPERTIES

• Acid pKa: 17.516487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2687374
• LogD (pH = 7.4): -0.52636784
• Log P: 2.206993
• Molar Refractivity: 96.9071 cm^3
• Polarizability: 37.73597 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds