2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 687974
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)CCc2nc(sc2)N)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H26N4O3S/c1-24-10-9-20-7-2-5-17(15(20)23)6-8-21(12-17)14(22)4-3-13-11-25-16(18)19-13/h11H,2-10,12H2,1H3,(H2,18,19)
• InChIKey: NVEQKQIBCHUJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07218109
• LogD (pH = 7.4): -0.011890498
• Log P: -0.011061385
• Molar Refractivity: 96.1969 cm^3
• Polarizability: 36.755222 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.34
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6