N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 728978
• Molecular Formular: C14H24N6OS
• Molecular Mass: 324.44496
• Monoisotopic Mass: 324.17323042
• SMILES: s1c(nnc1CCNC(=O)C1N(CC2(C1)CCNCC2)C)N
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1nnc(s1)N)CCNCC2
• InChI: InChI=1S/C14H24N6OS/c1-20-9-14(3-6-16-7-4-14)8-10(20)12(21)17-5-2-11-18-19-13(15)22-11/h10,16H,2-9H2,1H3,(H2,15,19)(H,17,21)
• InChIKey: ADEVNEWEFZLAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114631
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.914714
• LogD (pH = 7.4): -4.665012
• Log P: -1.0293082
• Molar Refractivity: 88.3217 cm^3
• Polarizability: 33.32402 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.04
• LOG S: -1.99
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4