{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 643602
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC1=CC[C@@H]2C([C@H]1C2)(C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N4OS/c1-23(2)18-11-10-17(20(23)14-18)15-26(3)16-21-24-25-22(27(21)4)29-13-12-28-19-8-6-5-7-9-19/h5-10,18,20H,11-16H2,1-4H3/t18-,20-/m0/s1
• InChIKey: NWYABYUOSUKZTD-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.739756
• LogD (pH = 7.4): 3.8053424
• Log P: 3.8688622
• Molar Refractivity: 123.2187 cm^3
• Polarizability: 46.981785 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -5.02
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9