N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 332557
• Molecular Formular: C26H32N4O2S
• Molecular Mass: 464.62288
• Monoisotopic Mass: 464.22459728
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)C(N1CCCC1)c1cnccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-33-21-8-6-20(7-9-21)28-24(31)22-17-26(22)10-15-30(16-11-26)25(32)23(29-13-2-3-14-29)19-5-4-12-27-18-19/h4-9,12,18,22-23H,2-3,10-11,13-17H2,1H3,(H,28,31)
• InChIKey: PQRBUIOZBVLYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[4-(methylsulfanyl)phenyl]-6-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[4-(methylthio)phenyl]-6-[3-pyridinyl(1-pyrrolidinyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7005522
• LogD (pH = 7.4): 2.3380234
• Log P: 2.6920867
• Molar Refractivity: 134.0699 cm^3
• Polarizability: 51.429714 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -4.28
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5