[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

• ChemBase ID: 305533
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)[C@H]([C@@H]3C)CO)CO
• Canonical SMILES: OCC1[C@@H]2C[C@@H]3N([C@H]1Cc1c3[nH]c3c1cccc3)[C@H]([C@@H]2CO)C
• InChI: InChI=1S/C19H24N2O2/c1-10-14(8-22)12-6-18-19-13(7-17(21(10)18)15(12)9-23)11-4-2-3-5-16(11)20-19/h2-5,10,12,14-15,17-18,20,22-23H,6-9H2,1H3/t10-,12+,14-,15?,17-,18-/m0/s1
• InChIKey: PBLXNPSLWYWTKM-ABFAVRDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• IUPAC Traditional name: [(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• Synonyms: 19(S),20(R)-Dihydroperaksine; Dihydroperaksine

Database IDs

• CAS Number: 16100-84-8

CALCULATED PROPERTIES

• Acid pKa: 15.086636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7652796
• LogD (pH = 7.4): 0.82051617
• Log P: 1.1129576
• Molar Refractivity: 90.1955 cm^3
• Polarizability: 36.29879 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder