1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase ID: 347595
• Molecular Formular: C22H40N4O3S
• Molecular Mass: 440.643
• Monoisotopic Mass: 440.28211216
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC(CC1)N(CC)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCC(C1)N(CC)CC
• InChI: InChI=1S/C22H40N4O3S/c1-4-25(5-2)19-12-13-24(17-19)18-20-16-23-22(26(20)14-15-29-3)30(27,28)21-10-8-6-7-9-11-21/h16,19,21H,4-15,17-18H2,1-3H3
• InChIKey: XWXMTZKWLSMLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-diethylpyrrolidin-3-amine
• Synonyms: 1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.31800142
• LogD (pH = 7.4): 1.4103053
• Log P: 2.6461127
• Molar Refractivity: 122.3822 cm^3
• Polarizability: 48.49729 Å^3
• Polar Surface Area: 67.67 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: 3.34
• LOG S: -0.26
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6