1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 727209
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H26N2O2S/c1-24-10-7-17(23)21-12-16(14-3-2-4-15(22)11-14)19-18(21)13-5-8-20(19)9-6-13/h2-4,11,13,16,18-19,22H,5-10,12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: HKLVQWSYCWJORM-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[3-(methylthio)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.465014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41765898
• LogD (pH = 7.4): 1.348342
• Log P: 1.9282634
• Molar Refractivity: 98.3697 cm^3
• Polarizability: 38.478848 Å^3
• Polar Surface Area: 43.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.17
• Polar Surface Area: 43.78 Å^2