2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 381949
• Molecular Formular: C19H31N5OS
• Molecular Mass: 377.54734
• Monoisotopic Mass: 377.22493164
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)C2CN(CC2)C)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C19H31N5OS/c1-3-4-16-20-21-18(26-16)23-11-8-19(9-12-23)7-5-17(25)24(14-19)15-6-10-22(2)13-15/h15H,3-14H2,1-2H3
• InChIKey: RAFHGTXEBJSWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(1-methylpyrrolidin-3-yl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.975807
• LogD (pH = 7.4): 0.79834485
• Log P: 1.6601447
• Molar Refractivity: 106.7075 cm^3
• Polarizability: 40.168888 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4