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

• ChemBase ID: 325201
• Molecular Formular: C20H33N3O3S
• Molecular Mass: 395.55932
• Monoisotopic Mass: 395.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H33N3O3S/c1-26-11-10-23-19(12-21-20(23)27(24,25)15-16-6-7-16)14-22-9-8-17-4-2-3-5-18(17)13-22/h12,16-18H,2-11,13-15H2,1H3/t17-,18-/m0/s1
• InChIKey: OOBHAHHVTPQTFZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4242153
• LogD (pH = 7.4): 2.2455685
• Log P: 2.2779686
• Molar Refractivity: 107.2711 cm^3
• Polarizability: 42.56793 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: 2.96
• LOG S: -1.87
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7