2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 543606
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(SC)C)CC2)CCCn1cncc1
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)C
• InChI: InChI=1S/C19H30N4O2S/c1-16(26-2)18(25)22-11-6-19(7-12-22)5-4-17(24)23(14-19)10-3-9-21-13-8-20-15-21/h8,13,15-16H,3-7,9-12,14H2,1-2H3
• InChIKey: LIAMGOLLFLBGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-9-[2-(methylsulfanyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(methylthio)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08200363
• LogD (pH = 7.4): 0.38216746
• Log P: 0.45083266
• Molar Refractivity: 105.2014 cm^3
• Polarizability: 40.643864 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.02
• LOG S: -2.83
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6