2-[1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase ID: 639037
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: c1(sc(nn1)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)c1nnc(s1)C
• InChI: InChI=1S/C15H23N5O3S/c1-11-16-17-14(24-11)20-8-7-18(2)15(10-20)4-3-12(21)19(6-5-15)9-13(22)23/h3-10H2,1-2H3,(H,22,23)
• InChIKey: HBUWWQPMSXHOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC Traditional name: [1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• Synonyms: [1-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8994448
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2032022
• LogD (pH = 7.4): -3.3331954
• Log P: -3.2018292
• Molar Refractivity: 91.4773 cm^3
• Polarizability: 34.167793 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -2.91
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3