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

• ChemBase ID: 449573
• Molecular Formular: C14H26N6S
• Molecular Mass: 310.46144
• Monoisotopic Mass: 310.19396586
• SMILES: c1(n(nnn1)C)SCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cn1nnnc1SCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H26N6S/c1-20-13(17-18-19-20)21-11-10-16-12-2-4-14(5-3-12)6-8-15-9-7-14/h12,15-16H,2-11H2,1H3
• InChIKey: KUPLKDYZMZJBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.147245
• LogD (pH = 7.4): -3.7942717
• Log P: 1.2874825
• Molar Refractivity: 99.9625 cm^3
• Polarizability: 33.926792 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -1.81
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5