9-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 479402
• Molecular Formular: C19H32N4O2S
• Molecular Mass: 380.54798
• Monoisotopic Mass: 380.22459728
• SMILES: c1(ncc(s1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1)N(C)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cnc(s2)N(C)C)CCC1=O
• InChI: InChI=1S/C19H32N4O2S/c1-21(2)18-20-13-16(26-18)14-22-10-7-19(8-11-22)6-5-17(24)23(15-19)9-4-12-25-3/h13H,4-12,14-15H2,1-3H3
• InChIKey: XZYYKIJHSJFDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.370353
• LogD (pH = 7.4): 0.39750746
• Log P: 1.3956962
• Molar Refractivity: 106.5661 cm^3
• Polarizability: 40.68791 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.4
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7