(4aS,8aR)-2-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase ID: 620721
• Molecular Formular: C22H37N3O3S
• Molecular Mass: 423.61248
• Monoisotopic Mass: 423.25556306
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H37N3O3S/c1-28-14-6-12-25-20(15-23-22(25)29(26,27)21-9-4-5-10-21)17-24-13-11-18-7-2-3-8-19(18)16-24/h15,18-19,21H,2-14,16-17H2,1H3/t18-,19-/m0/s1
• InChIKey: FHKWKRDHNOMAGZ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.136047
• LogD (pH = 7.4): 3.025091
• Log P: 3.0642424
• Molar Refractivity: 116.5247 cm^3
• Polarizability: 46.24438 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.76
• LOG S: -2.64
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7