3-[(2R,3R,6R)-5-[3-(methylsulfanyl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 596280
• Molecular Formular: C19H28N2OS
• Molecular Mass: 332.50342
• Monoisotopic Mass: 332.19223453
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCSC)C1CCN2CC1)c1cc(O)ccc1
• Canonical SMILES: CSCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H28N2OS/c1-23-11-3-8-21-13-17(15-4-2-5-16(22)12-15)19-18(21)14-6-9-20(19)10-7-14/h2,4-5,12,14,17-19,22H,3,6-11,13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: VBNHARVFGFTPEI-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.732784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89908785
• LogD (pH = 7.4): 0.1428835
• Log P: 2.1376858
• Molar Refractivity: 98.8546 cm^3
• Polarizability: 38.734684 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.22
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5