3-(ethylsulfanyl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 522274
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCSCC
• Canonical SMILES: CCSCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O2S/c1-3-26-13-10-19(24)23-14-18(15-4-6-17(25-2)7-5-15)21-20(23)16-8-11-22(21)12-9-16/h4-7,16,18,20-21H,3,8-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: PFOGYYHOPPHHJX-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-(ethylsulfanyl)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-1-[3-(ethylthio)propanoyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19994968
• LogD (pH = 7.4): 1.5723865
• Log P: 2.5075443
• Molar Refractivity: 107.6498 cm^3
• Polarizability: 42.236454 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.97
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6