1-[(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 771773
• Molecular Formular: C21H34N4O4S
• Molecular Mass: 438.58406
• Monoisotopic Mass: 438.23007659
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(CN2C(=O)CCC2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C21H34N4O4S/c1-29-11-10-25-19(12-22-21(25)30(27,28)16-17-6-7-17)15-23-8-2-4-18(13-23)14-24-9-3-5-20(24)26/h12,17-18H,2-11,13-16H2,1H3
• InChIKey: XVOAQOJZBVNQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.037218604
• LogD (pH = 7.4): 0.32576105
• Log P: 0.33306018
• Molar Refractivity: 116.0459 cm^3
• Polarizability: 45.654312 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.91
• LOG S: 0.06
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 9