(3S)-4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase ID: 485227
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1[C@H](C(=O)N(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(C(=O)[C@@H]2C)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C17H28N4O4S/c1-13-16(22)19(2)6-7-20(13)11-15-10-18-17(21(15)8-9-25-3)26(23,24)12-14-4-5-14/h10,13-14H,4-9,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: HOKFLZQGQYNKKJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• Synonyms: (3S)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13591756
• LogD (pH = 7.4): -0.13419066
• Log P: -0.1341686
• Molar Refractivity: 98.9342 cm^3
• Polarizability: 39.04118 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.96
• LOG S: 1.21
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 7