N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 618080
• Molecular Formular: C16H28N4S2
• Molecular Mass: 340.55032
• Monoisotopic Mass: 340.17553892
• SMILES: s1c(nnc1C)SCCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nnc(s1)SCCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H28N4S2/c1-13-19-20-15(22-13)21-12-2-9-18-14-3-5-16(6-4-14)7-10-17-11-8-16/h14,17-18H,2-12H2,1H3
• InChIKey: OGZWGRRWIBTHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.445039
• LogD (pH = 7.4): -3.6571407
• Log P: 2.0219946
• Molar Refractivity: 96.9692 cm^3
• Polarizability: 37.615425 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -3.19
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6