3-[(2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 445911
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H22N4O2S/c1-11-18(26-21-20-11)19(25)23-10-15(13-3-2-4-14(24)9-13)17-16(23)12-5-7-22(17)8-6-12/h2-4,9,12,15-17,24H,5-8,10H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: DBVVEVPSTWQRCX-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12699394
• LogD (pH = 7.4): 1.5682119
• Log P: 1.7571986
• Molar Refractivity: 100.6326 cm^3
• Polarizability: 38.014732 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.4
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2