N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 648330
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H32N6O/c1-13(2)24(5)11-17-21-22-23-25(17)12-18(26)20-9-8-14-6-7-15-10-16(14)19(15,3)4/h6,13,15-16H,7-12H2,1-5H3,(H,20,26)/t15-,16-/m0/s1
• InChIKey: PVCQUCWVWXVZNN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -2.99
• Polar Surface Area: 75.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.446011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3085042
• LogD (pH = 7.4): 1.3101478
• Log P: 1.3635032
• Molar Refractivity: 116.3659 cm^3
• Polarizability: 39.578945 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8