3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 864420
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-12-13(26-15(18-2)19-12)14(23)21-7-5-17(6-8-21)11-22(16(24)25-17)10-9-20(3)4/h5-11H2,1-4H3,(H,18,19)
• InChIKey: HERIHNGQVRHOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-8-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(dimethylamino)ethyl]-8-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8573008
• LogD (pH = 7.4): -1.1012815
• Log P: -0.0052513634
• Molar Refractivity: 101.4665 cm^3
• Polarizability: 38.017227 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.99
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5