7-(cyclopropylmethyl)-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 542891
• Molecular Formular: C16H30N2S
• Molecular Mass: 282.4878
• Monoisotopic Mass: 282.21296997
• SMILES: N1(CC2(CN(CC2)CCCSC)CCC1)CC1CC1
• Canonical SMILES: CSCCCN1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C16H30N2S/c1-19-11-3-9-17-10-7-16(13-17)6-2-8-18(14-16)12-15-4-5-15/h15H,2-14H2,1H3
• InChIKey: IHTGGNDJTVLQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[3-(methylsulfanyl)propyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclopropylmethyl)-2-[3-(methylthio)propyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.5554707
• LogD (pH = 7.4): -1.2431806
• Log P: 2.5267653
• Molar Refractivity: 86.549 cm^3
• Polarizability: 34.151863 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -2.14
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5