9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 668589
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nccs1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1nccs1
• InChI: InChI=1S/C17H26N4OS/c1-19-9-10-21(16-18-7-11-23-16)13-17(19)5-4-15(22)20(8-6-17)12-14-2-3-14/h7,11,14H,2-6,8-10,12-13H2,1H3
• InChIKey: MPJOLYZSTIZUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8280515
• LogD (pH = 7.4): 0.9265256
• Log P: 1.5680667
• Molar Refractivity: 92.7712 cm^3
• Polarizability: 35.58066 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -2.88
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3