2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 520898
• Molecular Formular: C16H23N5O2S2
• Molecular Mass: 381.51612
• Monoisotopic Mass: 381.129317
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1nnc(s1)N
• InChI: InChI=1S/C16H23N5O2S2/c17-14-18-19-15(25-14)24-9-12(22)21-7-5-16(10-21)4-1-6-20(13(16)23)8-11-2-3-11/h11H,1-10H2,(H2,17,18)
• InChIKey: KUEPIOIWIHNRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4504175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45562539
• LogD (pH = 7.4): 0.45562828
• Log P: 0.45562834
• Molar Refractivity: 100.1978 cm^3
• Polarizability: 37.57424 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.25
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5